2-(4-phenylsulfanylbutanoylamino)acetic acid

C12H15NO3S — CID 43239031

IUPAC2-(4-phenylsulfanylbutanoylamino)acetic acid
SMILESO=C(O)CNC(=O)CCCSc1ccccc1
InChIInChI=1S/C12H15NO3S/c14-11(13-9-12(15)16)7-4-8-17-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)(H,15,16)
InChIKeyASZQZOKBUQEQGX-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.76
Rot. Bonds7

About 2-(4-phenylsulfanylbutanoylamino)acetic acid

2-(4-phenylsulfanylbutanoylamino)acetic acid (PubChem CID 43239031) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-(4-phenylsulfanylbutanoylamino)acetic acid.

Molecular Properties

Compound Name2-(4-phenylsulfanylbutanoylamino)acetic acid
PubChem CID43239031
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-(4-phenylsulfanylbutanoylamino)acetic acid
SMILESO=C(O)CNC(=O)CCCSc1ccccc1
InChIInChI=1S/C12H15NO3S/c14-11(13-9-12(15)16)7-4-8-17-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)(H,15,16)
InChIKeyASZQZOKBUQEQGX-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

N-[2-(cyclopropylamino)-2-oxoethyl]-4-phenylsulfanylbutanamide
CID 18163734
ethyl 2-(4-phenylsulfanylbutanoylamino)acetate
CID 14708923
N-[(E)-pent-3-enyl]-4-phenylsulfanylbutanamide
CID 115628160
N-(6-hydroxyhexyl)-4-phenylsulfanylbutanamide
CID 103919353
N-(2-ethylbutyl)-4-phenylsulfanylbutanamide
CID 115612600
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide
CID 80717229
N-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide
CID 65036802
2-[[2-[(2-phenylsulfanylacetyl)amino]acetyl]amino]acetic acid
CID 43387626
4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43239197
N'-(2-phenylacetyl)-4-phenylsulfanylbutanehydrazide
CID 4787769
N-(4-hydroxypentyl)-4-phenylsulfanylbutanamide
CID 107300336
4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid
CID 54881086

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylsulfanylbutanoylamino)acetic acid?
The IUPAC name of 2-(4-phenylsulfanylbutanoylamino)acetic acid (CID 43239031) is 2-(4-phenylsulfanylbutanoylamino)acetic acid.
What is the SMILES notation for 2-(4-phenylsulfanylbutanoylamino)acetic acid?
The canonical SMILES for 2-(4-phenylsulfanylbutanoylamino)acetic acid is O=C(O)CNC(=O)CCCSc1ccccc1.
What is the InChIKey of 2-(4-phenylsulfanylbutanoylamino)acetic acid?
The InChIKey is ASZQZOKBUQEQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-11(13-9-12(15)16)7-4-8-17-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)(H,15,16).
What are the key properties of 2-(4-phenylsulfanylbutanoylamino)acetic acid?
2-(4-phenylsulfanylbutanoylamino)acetic 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 2-(4-phenylsulfanylbutanoylamino)acetic acid is sourced from PubChem (CID 43239031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).