3-[(2S)-2-benzamido-3-phenylpropanoyl]sulfanyl-2-methylpropanoic acid

C20H21NO4S — CID 88771284

IUPAC3-[(2S)-2-benzamido-3-phenylpropanoyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C20H21NO4S/c1-14(19(23)24)13-26-20(25)17(12-15-8-4-2-5-9-15)21-18(22)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,21,22)(H,23,24)/t14?,17-/m0/s1
InChIKeyMEUQUUUUMAXUQA-JRZJBTRGSA-N
MW371.46 g/mol
LogP3.01
Rot. Bonds8

About 3-[(2S)-2-benzamido-3-phenylpropanoyl]sulfanyl-2-methylpropanoic acid

3-[(2S)-2-benzamido-3-phenylpropanoyl]sulfanyl-2-methylpropanoic acid (PubChem CID 88771284) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[(2S)-2-benzamido-3-phenylpropanoyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2S)-2-benzamido-3-phenylpropanoyl]sulfanyl-2-methylpropanoic acid
PubChem CID88771284
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name3-[(2S)-2-benzamido-3-phenylpropanoyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C20H21NO4S/c1-14(19(23)24)13-26-20(25)17(12-15-8-4-2-5-9-15)21-18(22)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,21,22)(H,23,24)/t14?,17-/m0/s1
InChIKeyMEUQUUUUMAXUQA-JRZJBTRGSA-N
XLogP3.01
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 2282526
(2R)-3-acetylsulfanyl-2-benzamidopropanoic acid
CID 22837359
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
2-benzamido-3-pyridin-4-ylpropanoic acid
CID 19602413
3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid
CID 119220838
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2S,4S)-2-benzamido-4-benzyl-5-methylhexanoic acid
CID 58019158
N-[(2R)-1-oxo-1-(pentan-3-ylamino)-3-phenylpropan-2-yl]benzamide
CID 9120177
N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 71442039
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]propanoate
CID 2282453
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
N-[(2S)-1-amino-3-phenyl-1-sulfanylidenepropan-2-yl]benzamide
CID 125464830

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-benzamido-3-phenylpropanoyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-[(2S)-2-benzamido-3-phenylpropanoyl]sulfanyl-2-methylpropanoic acid (CID 88771284) is 3-[(2S)-2-benzamido-3-phenylpropanoyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2S)-2-benzamido-3-phenylpropanoyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-[(2S)-2-benzamido-3-phenylpropanoyl]sulfanyl-2-methylpropanoic acid is CC(CSC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 3-[(2S)-2-benzamido-3-phenylpropanoyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is MEUQUUUUMAXUQA-JRZJBTRGSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-14(19(23)24)13-26-20(25)17(12-15-8-4-2-5-9-15)21-18(22)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,21,22)(H,23,24)/t14?,17-/m0/s1.
What are the key properties of 3-[(2S)-2-benzamido-3-phenylpropanoyl]sulfanyl-2-methylpropanoic acid?
3-[(2S)-2-benzamido-3-phenylpropanoyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 371.46 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-benzamido-3-phenylpropanoyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 88771284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).