CAS 13650-38-9 | L-Ornithine, N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-N2-[(phenylmethoxy)carbonyl]- | CAS Number 13650-38-9

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13650-38-9 | L-Ornithine, N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-N2-[(phenylmethoxy)carbonyl]-

CAS No: 13650-38-9 Catalog No: AG0011XW MDL No:MFCD00077010

Product Description

Catalog Number:

AG0011XW

Chemical Name:

L-Ornithine, N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-N2-[(phenylmethoxy)carbonyl]-

CAS Number:

13650-38-9

Molecular Formula:

C21H26N4O6S

Molecular Weight:

462.5193

MDL Number:

MFCD00077010

IUPAC Name:

(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid

InChI:

InChI=1S/C21H26N4O6S/c1-15-9-11-17(12-10-15)32(29,30)25-20(22)23-13-5-8-18(19(26)27)24-21(28)31-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,24,28)(H,26,27)(H3,22,23,25)/t18-/m0/s1

InChI Key:

BHQRCFPZYISVMF-SFHVURJKSA-N

SMILES:

N=C(NS(=O)(=O)c1ccc(cc1)C)NCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1

Properties

Complexity:

738

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

462.157g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

462.521g/mol

Monoisotopic Mass:

462.157g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

169A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.1

Literature

Title	Journal
The discovery, characterization and crystallographically determined binding mode of an FMOC-containing inhibitor of HIV-1 protease.	Bioorganic & medicinal chemistry 19970701