(2R)-2-(benzylcarbamoyl)-4-phenylsulfanylbutanoic acid

C18H19NO3S — CID 69478313

IUPAC(2R)-2-(benzylcarbamoyl)-4-phenylsulfanylbutanoic acid
SMILESO=C(O)[C@H](CCSc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H19NO3S/c20-17(19-13-14-7-3-1-4-8-14)16(18(21)22)11-12-23-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,20)(H,21,22)/t16-/m1/s1
InChIKeyWSAWBSRKUDXRND-MRXNPFEDSA-N
MW329.42 g/mol
LogP3.19
Rot. Bonds8

About (2R)-2-(benzylcarbamoyl)-4-phenylsulfanylbutanoic acid

(2R)-2-(benzylcarbamoyl)-4-phenylsulfanylbutanoic acid (PubChem CID 69478313) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is (2R)-2-(benzylcarbamoyl)-4-phenylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(benzylcarbamoyl)-4-phenylsulfanylbutanoic acid
PubChem CID69478313
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(2R)-2-(benzylcarbamoyl)-4-phenylsulfanylbutanoic acid
SMILESO=C(O)[C@H](CCSc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H19NO3S/c20-17(19-13-14-7-3-1-4-8-14)16(18(21)22)11-12-23-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,20)(H,21,22)/t16-/m1/s1
InChIKeyWSAWBSRKUDXRND-MRXNPFEDSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N'-(cyanomethyl)-2-(2-phenylsulfanylethyl)propanediamide
CID 10270331
(2S)-N-benzyl-2-phenyl-2-phenylsulfanylacetamide
CID 1371457
(2R)-2,5-diamino-6-(benzylamino)-6-oxohexanoic acid
CID 91436913
N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
(2R)-N-benzyl-2-naphthalen-2-ylsulfanylpropanamide
CID 7793117
N-benzyl-2-methylpropanamide;methane
CID 160760567
(2S,3R)-N-benzyl-2,3-dihydroxy-3-phenylpropanamide
CID 71048663
N-benzyl-2-(benzylamino)-2-phenylacetamide
CID 3577871
N'-benzyl-2-phenylpropanediamide
CID 57080466
N-benzyl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325047
(2S)-2-amino-N-(2-phenylsulfanylethyl)propanamide;hydrochloride
CID 119272241
2-acetamido-N-benzyl-3-(4-fluorophenyl)sulfanylpropanamide
CID 3441415

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylcarbamoyl)-4-phenylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-(benzylcarbamoyl)-4-phenylsulfanylbutanoic acid (CID 69478313) is (2R)-2-(benzylcarbamoyl)-4-phenylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-(benzylcarbamoyl)-4-phenylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-(benzylcarbamoyl)-4-phenylsulfanylbutanoic acid is O=C(O)[C@H](CCSc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of (2R)-2-(benzylcarbamoyl)-4-phenylsulfanylbutanoic acid?
The InChIKey is WSAWBSRKUDXRND-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-17(19-13-14-7-3-1-4-8-14)16(18(21)22)11-12-23-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,20)(H,21,22)/t16-/m1/s1.
What are the key properties of (2R)-2-(benzylcarbamoyl)-4-phenylsulfanylbutanoic acid?
(2R)-2-(benzylcarbamoyl)-4-phenylsulfanylbutanoic acid has a molecular weight of 329.42 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylcarbamoyl)-4-phenylsulfanylbutanoic acid is sourced from PubChem (CID 69478313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).