(2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid

C15H21NO3S — CID 87373397

IUPAC(2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid
SMILESO=C(CCCN[C@@H](CCS)C(=O)O)Cc1ccccc1
InChIInChI=1S/C15H21NO3S/c17-13(11-12-5-2-1-3-6-12)7-4-9-16-14(8-10-20)15(18)19/h1-3,5-6,14,16,20H,4,7-11H2,(H,18,19)/t14-/m0/s1
InChIKeyPHYMCRQAXKCLNL-AWEZNQCLSA-N
MW295.40 g/mol
LogP1.94
Rot. Bonds10

About (2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid

(2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid (PubChem CID 87373397) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid
PubChem CID87373397
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid
SMILESO=C(CCCN[C@@H](CCS)C(=O)O)Cc1ccccc1
InChIInChI=1S/C15H21NO3S/c17-13(11-12-5-2-1-3-6-12)7-4-9-16-14(8-10-20)15(18)19/h1-3,5-6,14,16,20H,4,7-11H2,(H,18,19)/t14-/m0/s1
InChIKeyPHYMCRQAXKCLNL-AWEZNQCLSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Thiorphan
CID 3132
Thiorphan, (S)-
CID 4369380
Thiorphan, (R)-
CID 7059511
(3S,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carboxylic acid
CID 9839564
(S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamino)-propionic acid
CID 44295334
[2(R,S)-2-Sulfanylheptanoyl]-Phe-Ala
CID 5289469
(2S)-2-[[(2R,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
CID 10379000
(R,S) 2-(2-Mercaptomethyl-3-phenyl-propionylamino)-propionic acid
CID 44377748
5-Azabicyclo(11.3.1)heptadeca-1(17),13,15-triene-6-carboxylic acid, 3-(mercaptomethyl)-4-oxo-, (3S,6S)-
CID 9840687
2-(2-Benzyl-3-mercapto-5-methyl-hexanoylamino)-propionic acid
CID 9905282
L-Alanine,N-[(2S,3R)-2-(mercaptomethyl)-1-oxo-3-phenylbutyl]-
CID 9925732
(3S,6S)-3-Mercaptomethyl-4-oxo-5-aza-bicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-6-carboxylic acid
CID 10041763

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid (CID 87373397) is (2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid is O=C(CCCN[C@@H](CCS)C(=O)O)Cc1ccccc1.
What is the InChIKey of (2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid?
The InChIKey is PHYMCRQAXKCLNL-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO3S/c17-13(11-12-5-2-1-3-6-12)7-4-9-16-14(8-10-20)15(18)19/h1-3,5-6,14,16,20H,4,7-11H2,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid?
(2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid has a molecular weight of 295.40 g/mol, XLogP of 1.94, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-oxo-5-phenylpentyl)amino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 87373397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).