| CAS Number | 905442-42-4 |
| Catalog Number | AG00IG6S(AGN-PC-0WAHUC) |
| Chemical Name | (S)-2-Amino-4-(7-hydroxy-2-oxo-2H-chromen-4-yl)butanoic acid |
| IUPAC Name | (2S)-2-amino-4-(7-hydroxy-2-oxochromen-4-yl)butanoic acid |
| InChI | InChI=1S/C13H13NO5/c14-10(13(17)18)4-1-7-5-12(16)19-11-6-8(15)2-3-9(7)11/h2-3,5-6,10,15H,1,4,14H2,(H,17,18)/t10-/m0/s1 |
| InChI Key | QEQAKQQRJFWPOR-JTQLQIEISA-N |
| MDL Number | MFCD22377747 |
| Molecular Formula | C13H13NO5 |
| Molecular Weight | 263.2460 |
| SMILES | O=C(O)[C@@H](N)CCC(C1=C(O2)C=C(O)C=C1)=CC2=O |
| Synonyms | 905442-42-4,
(S)-2-AMINO-4-(7-HYDROXY-2-OXO-2H-CHROMEN-4-YL)BUTANOIC ACID,
SCHEMBL12273738,
ASIS-0105,
4840AJ,
MFCD22377747,
ZINC95642936,
AKOS025403930,
l-(7-hydroxycoumarin-4-yl)ethylglycine,
H-4-(7-Hydroxycoumarin-4-yl)-Abu-OH,
AS-41471,
FT-0699189,
(2s)-2-amino-4-(7-hydroxycoumarin-4-yl)butanoic acid,
3-(2-Oxo-7-hydroxy-2H-1-benzopyran-4-ylmethyl)alanine,
(2S)-2-amino-4-(7-hydroxy-2-oxo-2H-1-benzopyran-4-yl)butanoic acid,
C13H13NO5,
H-4-(7-Hydroxy-4-coumarinyl)-Abu-OH,
L-(7-hydroxycoumarin-4-yl) ethylglycine,
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| Complexity | 406 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 263.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 263.249g/mol |
| Monoisotopic Mass | 263.079g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 110A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -1.4 |
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Certificate of Analysis
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