AG00FU7Y

70396-18-8 | (S)-2-((S)-2-(tert-butoxycarbonylamino)-3-methylbutanamido)propanoic acid

AG00FU7Y

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CAS Number	70396-18-8
Catalog Number	AG00FU7Y(AGN-PC-0OGWA9)
Chemical Name	(S)-2-((S)-2-(tert-butoxycarbonylamino)-3-methylbutanamido)propanoic acid
IUPAC Name	(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
InChI	InChI=1S/C13H24N2O5/c1-7(2)9(10(16)14-8(3)11(17)18)15-12(19)20-13(4,5)6/h7-9H,1-6H3,(H,14,16)(H,15,19)(H,17,18)/t8-,9-/m0/s1
InChI Key	FHBCSPANXVQYCP-IUCAKERBSA-N
MDL Number	MFCD06250815
Molecular Formula	C13H24N2O5
Molecular Weight	288.3401
SMILES	C[C@H](NC([C@@H](NC(OC(C)(C)C)=O)C(C)C)=O)C(O)=O
Synonyms	70396-18-8, (S)-2-((S)-2-(tert-butoxycarbonylamino)-3-methylbutanamido)propanoic acid, SCHEMBL7285160, CTK2H4941, DTXSID90562682, FHBCSPANXVQYCP-IUCAKERBSA-N, tert-butoxycarbonyl-valinyl-alanine, ZINC144074647, N-(tert-Butoxycarbonyl)-L-valyl-L-alanine, N-[(1,1-Dimethylethoxy)carbonyl]-L-valyl-L-alanine, L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-L-valyl-, Boc-Val-Ala-OH,

Complexity	373
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	288.169g/mol
Formal Charge	0
Heavy Atom Count	20
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	288.344g/mol
Monoisotopic Mass	288.169g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	105A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H335-H319
Packing Group
Precautionary statements	P305+P351+P338-P261-P301+P312-P302+P352-P304+P340
UN Code

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