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100938-10-1 | L-Aspartic acid, N-[(2S,3R)-3-amino-2-hydroxy-5-methyl-1-oxohexyl]-L-valyl-L-valyl-, monohydrochloride (9CI)
CAS No: 100938-10-1 Catalog No: AG00039N MDL No:
Product Description
Catalog Number:
AG00039N
Chemical Name:
L-Aspartic acid, N-[(2S,3R)-3-amino-2-hydroxy-5-methyl-1-oxohexyl]-L-valyl-L-valyl-, monohydrochloride (9CI)
CAS Number:
100938-10-1
Molecular Formula:
C21H39ClN4O8
Molecular Weight:
511.0094
IUPAC Name:
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid;hydrochloride
InChI:
InChI=1S/C21H38N4O8.ClH/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27;/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33);1H/t12-,13+,15+,16+,17+;/m1./s1
InChI Key:
GBDUPCKQTDKNLS-PORDUOSCSA-N
SMILES:
CC(C[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C(C)C)C(C)C)O)N)C.Cl
Properties
Complexity:
710
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
510.246g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
511.013g/mol
Monoisotopic Mass:
510.246g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
208A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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