2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid

C14H19NO3S — CID 140569337

IUPAC2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid
SMILESCCC(C(=O)CNC(CS)C(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO3S/c1-2-11(10-6-4-3-5-7-10)13(16)8-15-12(9-19)14(17)18/h3-7,11-12,15,19H,2,8-9H2,1H3,(H,17,18)
InChIKeyKUVUQULDQNDJKM-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.72
Rot. Bonds8

About 2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid

2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid (PubChem CID 140569337) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid
PubChem CID140569337
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid
SMILESCCC(C(=O)CNC(CS)C(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO3S/c1-2-11(10-6-4-3-5-7-10)13(16)8-15-12(9-19)14(17)18/h3-7,11-12,15,19H,2,8-9H2,1H3,(H,17,18)
InChIKeyKUVUQULDQNDJKM-UHFFFAOYSA-N
XLogP1.72
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid
CID 87373514
(2S)-4-hydroxy-2-(2-phenylbutanoylamino)butanoic acid
CID 67038648
6-methylidene-3-phenyloctan-4-one
CID 115781087
(2S)-2-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid
CID 87372879
2-(benzhydrylamino)-3-sulfanylpropanoic acid
CID 139416147
3-(2-phenylbutanoylamino)butanoic acid
CID 43240651
4-methoxy-2-(2-phenylbutanoylamino)butanoic acid
CID 62478750
2-acetamido-N-(1-phenylpropyl)-3-sulfanylpropanamide
CID 107769437
(2-phenylbutanoylamino)urea
CID 63946462
(2R)-2-phenylbutanamide
CID 139147476
3-phenyltetradecan-4-one
CID 114968845
(2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid
CID 63307236

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid (CID 140569337) is 2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid is CCC(C(=O)CNC(CS)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is KUVUQULDQNDJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-2-11(10-6-4-3-5-7-10)13(16)8-15-12(9-19)14(17)18/h3-7,11-12,15,19H,2,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid?
2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 281.38 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 140569337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).