(3S)-3-amino-4-oxo-6-phenyl-5-(3-phenylpropylsulfonylamino)hexanoic acid

C21H26N2O5S — CID 154445983

IUPAC(3S)-3-amino-4-oxo-6-phenyl-5-(3-phenylpropylsulfonylamino)hexanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)C(Cc1ccccc1)NS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C21H26N2O5S/c22-18(15-20(24)25)21(26)19(14-17-10-5-2-6-11-17)23-29(27,28)13-7-12-16-8-3-1-4-9-16/h1-6,8-11,18-19,23H,7,12-15,22H2,(H,24,25)/t18-,19?/m0/s1
InChIKeyYWWZCTKMCXMCMD-OYKVQYDMSA-N
MW418.52 g/mol
LogP1.52
Rot. Bonds12

About (3S)-3-amino-4-oxo-6-phenyl-5-(3-phenylpropylsulfonylamino)hexanoic acid

(3S)-3-amino-4-oxo-6-phenyl-5-(3-phenylpropylsulfonylamino)hexanoic acid (PubChem CID 154445983) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-6-phenyl-5-(3-phenylpropylsulfonylamino)hexanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-6-phenyl-5-(3-phenylpropylsulfonylamino)hexanoic acid
PubChem CID154445983
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(3S)-3-amino-4-oxo-6-phenyl-5-(3-phenylpropylsulfonylamino)hexanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)C(Cc1ccccc1)NS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C21H26N2O5S/c22-18(15-20(24)25)21(26)19(14-17-10-5-2-6-11-17)23-29(27,28)13-7-12-16-8-3-1-4-9-16/h1-6,8-11,18-19,23H,7,12-15,22H2,(H,24,25)/t18-,19?/m0/s1
InChIKeyYWWZCTKMCXMCMD-OYKVQYDMSA-N
XLogP1.52
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-5-acetamido-3-amino-4-oxo-6-phenylhexanoic acid
CID 70092692
(2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide
CID 173149220
methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate
CID 116815015
3-phenyl-N-(1-phenylethyl)propane-1-sulfonamide
CID 110755445
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
CID 88626910
CID 88626910
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride
CID 173090168
3-(3-phenylpropylsulfonylmethyl)pentanedioic acid
CID 151959580
(2S)-2-[[(2S)-2-(4-aminobutylsulfonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 139797469
N-[(2S,8S)-8-(benzylsulfonylamino)-4,6-difluoro-3,5,7-trioxo-1,9-diphenylnonan-2-yl]-1-phenylmethanesulfonamide
CID 171616798
2-(2-phenylethylsulfonylamino)pentanedioic acid
CID 60830006

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-6-phenyl-5-(3-phenylpropylsulfonylamino)hexanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-6-phenyl-5-(3-phenylpropylsulfonylamino)hexanoic acid (CID 154445983) is (3S)-3-amino-4-oxo-6-phenyl-5-(3-phenylpropylsulfonylamino)hexanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-6-phenyl-5-(3-phenylpropylsulfonylamino)hexanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-6-phenyl-5-(3-phenylpropylsulfonylamino)hexanoic acid is N[C@@H](CC(=O)O)C(=O)C(Cc1ccccc1)NS(=O)(=O)CCCc1ccccc1.
What is the InChIKey of (3S)-3-amino-4-oxo-6-phenyl-5-(3-phenylpropylsulfonylamino)hexanoic acid?
The InChIKey is YWWZCTKMCXMCMD-OYKVQYDMSA-N. The full InChI is InChI=1S/C21H26N2O5S/c22-18(15-20(24)25)21(26)19(14-17-10-5-2-6-11-17)23-29(27,28)13-7-12-16-8-3-1-4-9-16/h1-6,8-11,18-19,23H,7,12-15,22H2,(H,24,25)/t18-,19?/m0/s1.
What are the key properties of (3S)-3-amino-4-oxo-6-phenyl-5-(3-phenylpropylsulfonylamino)hexanoic acid?
(3S)-3-amino-4-oxo-6-phenyl-5-(3-phenylpropylsulfonylamino)hexanoic acid has a molecular weight of 418.52 g/mol, XLogP of 1.52, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-6-phenyl-5-(3-phenylpropylsulfonylamino)hexanoic acid is sourced from PubChem (CID 154445983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).