5-oxo-2-phenyl-5-(sulfanylamino)pentanoic acid

C11H13NO3S — CID 139938294

IUPAC5-oxo-2-phenyl-5-(sulfanylamino)pentanoic acid
SMILESO=C(CCC(C(=O)O)c1ccccc1)NS
InChIInChI=1S/C11H13NO3S/c13-10(12-16)7-6-9(11(14)15)8-4-2-1-3-5-8/h1-5,9,16H,6-7H2,(H,12,13)(H,14,15)
InChIKeyZLGYELMLTDLQAT-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.60
Rot. Bonds5

About 5-oxo-2-phenyl-5-(sulfanylamino)pentanoic acid

5-oxo-2-phenyl-5-(sulfanylamino)pentanoic acid (PubChem CID 139938294) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 5-oxo-2-phenyl-5-(sulfanylamino)pentanoic acid.

Molecular Properties

Compound Name5-oxo-2-phenyl-5-(sulfanylamino)pentanoic acid
PubChem CID139938294
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name5-oxo-2-phenyl-5-(sulfanylamino)pentanoic acid
SMILESO=C(CCC(C(=O)O)c1ccccc1)NS
InChIInChI=1S/C11H13NO3S/c13-10(12-16)7-6-9(11(14)15)8-4-2-1-3-5-8/h1-5,9,16H,6-7H2,(H,12,13)(H,14,15)
InChIKeyZLGYELMLTDLQAT-UHFFFAOYSA-N
XLogP1.60
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylpentanoylamino)-2-phenylpropanoic acid
CID 62883511
7-methyl-2-phenyloctanoic acid
CID 83162771
4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid
CID 67799293
5-hydroxy-2-phenylpentanoic acid
CID 79006638
2-phenyloctadecanedioic acid
CID 23016344
sodium;4-amino-2-phenylbutanoic acid;hydride
CID 174638608
6-iodo-2-phenylheptanoic acid
CID 134916337
4-hydroxy-N-(2-hydroxy-1-phenylethyl)pentanamide
CID 79203204
6-iodo-2-phenylhexanoic acid
CID 134916404
(2S)-2,5-diphenylpentanoic acid
CID 7054365
(2S)-2-phenylhex-5-enoic acid
CID 92982258
2-(4-fluorophenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 112517412

Frequently Asked Questions

What is the IUPAC name of 5-oxo-2-phenyl-5-(sulfanylamino)pentanoic acid?
The IUPAC name of 5-oxo-2-phenyl-5-(sulfanylamino)pentanoic acid (CID 139938294) is 5-oxo-2-phenyl-5-(sulfanylamino)pentanoic acid.
What is the SMILES notation for 5-oxo-2-phenyl-5-(sulfanylamino)pentanoic acid?
The canonical SMILES for 5-oxo-2-phenyl-5-(sulfanylamino)pentanoic acid is O=C(CCC(C(=O)O)c1ccccc1)NS.
What is the InChIKey of 5-oxo-2-phenyl-5-(sulfanylamino)pentanoic acid?
The InChIKey is ZLGYELMLTDLQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c13-10(12-16)7-6-9(11(14)15)8-4-2-1-3-5-8/h1-5,9,16H,6-7H2,(H,12,13)(H,14,15).
What are the key properties of 5-oxo-2-phenyl-5-(sulfanylamino)pentanoic acid?
5-oxo-2-phenyl-5-(sulfanylamino)pentanoic acid has a molecular weight of 239.30 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-2-phenyl-5-(sulfanylamino)pentanoic acid is sourced from PubChem (CID 139938294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).