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116587-12-3 | D-Norvaline, 5-(2-carboxyoctahydro-1H-indol-1-yl)-5-oxo-N-[N2-[(phenylmethoxy)carbonyl]-L-ornithyl]-, [2S-(2α,3aβ,7aβ)]- (9CI)
CAS No: 116587-12-3 Catalog No: AG000CTF MDL No:
Product Description
Catalog Number:
AG000CTF
Chemical Name:
D-Norvaline, 5-(2-carboxyoctahydro-1H-indol-1-yl)-5-oxo-N-[N2-[(phenylmethoxy)carbonyl]-L-ornithyl]-, [2S-(2α,3aβ,7aβ)]- (9CI)
CAS Number:
116587-12-3
Molecular Formula:
C27H38N4O8
Molecular Weight:
546.6126
IUPAC Name:
1-[(4R)-4-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
InChI:
InChI=1S/C27H38N4O8/c28-14-6-10-19(30-27(38)39-16-17-7-2-1-3-8-17)24(33)29-20(25(34)35)12-13-23(32)31-21-11-5-4-9-18(21)15-22(31)26(36)37/h1-3,7-8,18-22H,4-6,9-16,28H2,(H,29,33)(H,30,38)(H,34,35)(H,36,37)/t18?,19-,20+,21?,22?/m0/s1
InChI Key:
XLRBNOSYGUXWOK-XBQGZOMUSA-N
SMILES:
NCCC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)N1C2CCCCC2CC1C(=O)O)NC(=O)OCc1ccccc1
Properties
Complexity:
878
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
546.269g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
546.621g/mol
Monoisotopic Mass:
546.269g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
188A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
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