4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid

C12H15NO3S — CID 54881086

IUPAC4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid
SMILESO=C(O)CCC(=O)NCCSc1ccccc1
InChIInChI=1S/C12H15NO3S/c14-11(6-7-12(15)16)13-8-9-17-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)(H,15,16)
InChIKeyNBUSLDQOVWPDKC-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.76
Rot. Bonds7

About 4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid

4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid (PubChem CID 54881086) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid
PubChem CID54881086
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid
SMILESO=C(O)CCC(=O)NCCSc1ccccc1
InChIInChI=1S/C12H15NO3S/c14-11(6-7-12(15)16)13-8-9-17-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)(H,15,16)
InChIKeyNBUSLDQOVWPDKC-UHFFFAOYSA-N
XLogP1.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43239197
3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide
CID 61117437
N-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide
CID 54881093
2-(2-hydroxyphenyl)sulfanyl-N-(2-phenylsulfanylethyl)acetamide
CID 62000718
2-(4-phenylsulfanylbutanoylamino)acetic acid
CID 43239031
N-but-3-ynyl-3-phenylsulfanylpropanamide
CID 90537944
2-ethoxy-N-(2-phenylsulfanylethyl)acetamide
CID 60668624
[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
2-benzylsulfanyl-N-(2-phenylsulfanylethyl)acetamide
CID 3774392
2-(3-hydroxypropylsulfanyl)-N-(2-phenylsulfanylethyl)acetamide
CID 66126582
N-(6-hydroxyhexyl)-4-phenylsulfanylbutanamide
CID 103919353
N-(3-methoxypropyl)-3-phenylsulfanylpropanamide
CID 3138314

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid?
The IUPAC name of 4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid (CID 54881086) is 4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid is O=C(O)CCC(=O)NCCSc1ccccc1.
What is the InChIKey of 4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid?
The InChIKey is NBUSLDQOVWPDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-11(6-7-12(15)16)13-8-9-17-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)(H,15,16).
What are the key properties of 4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid?
4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid has a molecular weight of 253.32 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid is sourced from PubChem (CID 54881086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).