| CAS Number | 159857-79-1 |
| Catalog Number | AG001RG1(AGN-PC-0Q7S5X) |
| Chemical Name | L-Ornithinamide, L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]- |
| IUPAC Name | (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide |
| InChI | InChI=1S/C18H29N5O4/c1-11(2)15(19)17(26)23-14(4-3-9-21-18(20)27)16(25)22-13-7-5-12(10-24)6-8-13/h5-8,11,14-15,24H,3-4,9-10,19H2,1-2H3,(H,22,25)(H,23,26)(H3,20,21,27)/t14-,15-/m0/s1 |
| InChI Key | VEGGTWZUZGZKHY-GJZGRUSLSA-N |
| MDL Number | MFCD22381209 |
| Molecular Formula | C18H29N5O4 |
| Molecular Weight | 379.4540 |
| SMILES | N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO |
| Synonyms | Val-cit-PAB-OH,
159857-79-1,
SCHEMBL7607468,
KS-00000RLX,
VEGGTWZUZGZKHY-GJZGRUSLSA-N,
BCP16796,
ZINC95828715,
CS-5171,
BP-23218,
DS-12008,
HY-12362,
FT-0701018,
L-valyl-N~5~-carbamoyl-N-[4-(hydroxymethyl)phenyl]-L-omithinamide,
L-valyl-N~5~-carbamoyl-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide,
L-valyl-N5-carbamoyl-N-[4-(hydroxymethyl)phenyl]-L-omithinamide,
L-Ornithinamide, L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-,
Val-Cit-PAB,
L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-Ornithinamide,
|
| Complexity | 492 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 379.222g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 379.461g/mol |
| Monoisotopic Mass | 379.222g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 160A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.5 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number