2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid

C14H19NO3S — CID 62535151

IUPAC2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid
SMILESCCCCSCC(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C14H19NO3S/c1-2-3-8-19-10-13(16)15-12-7-5-4-6-11(12)9-14(17)18/h4-7H,2-3,8-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyWJRRBYACNBZLBZ-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.79
Rot. Bonds8

About 2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid

2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid (PubChem CID 62535151) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid
PubChem CID62535151
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid
SMILESCCCCSCC(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C14H19NO3S/c1-2-3-8-19-10-13(16)15-12-7-5-4-6-11(12)9-14(17)18/h4-7H,2-3,8-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyWJRRBYACNBZLBZ-UHFFFAOYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.79
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

2-[2-(3-butylsulfanylpropanoylamino)phenyl]acetic acid
CID 119218378
2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 119218364
2-butylsulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 112781301
4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 82182530
2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid
CID 62536483
2-[2-[2-(methylaminomethyl)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569724
2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid
CID 119218457
4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
CID 31545161
N-(2-iodophenyl)-2-propylsulfanylacetamide
CID 87023608
N-benzyl-2-butylsulfanylacetamide
CID 112781296
4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid
CID 43350956
N-(3-acetamidophenyl)-2-butylsulfanylacetamide
CID 31858519

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid (CID 62535151) is 2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid is CCCCSCC(=O)Nc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid?
The InChIKey is WJRRBYACNBZLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-2-3-8-19-10-13(16)15-12-7-5-4-6-11(12)9-14(17)18/h4-7H,2-3,8-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid?
2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid has a molecular weight of 281.38 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid is sourced from PubChem (CID 62535151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).