2-[2-(3-butylsulfanylpropanoylamino)phenyl]acetic acid

C15H21NO3S — CID 119218378

IUPAC2-[2-(3-butylsulfanylpropanoylamino)phenyl]acetic acid
SMILESCCCCSCCC(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C15H21NO3S/c1-2-3-9-20-10-8-14(17)16-13-7-5-4-6-12(13)11-15(18)19/h4-7H,2-3,8-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyMMUIZHQZLFOVMV-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.18
Rot. Bonds9

About 2-[2-(3-butylsulfanylpropanoylamino)phenyl]acetic acid

2-[2-(3-butylsulfanylpropanoylamino)phenyl]acetic acid (PubChem CID 119218378) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-[2-(3-butylsulfanylpropanoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-butylsulfanylpropanoylamino)phenyl]acetic acid
PubChem CID119218378
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-[2-(3-butylsulfanylpropanoylamino)phenyl]acetic acid
SMILESCCCCSCCC(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C15H21NO3S/c1-2-3-9-20-10-8-14(17)16-13-7-5-4-6-12(13)11-15(18)19/h4-7H,2-3,8-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyMMUIZHQZLFOVMV-UHFFFAOYSA-N
XLogP3.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.18
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-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid
CID 62535151
N-(2-ethylphenyl)heptanamide
CID 4582103
N-(2-ethylphenyl)undecanamide
CID 5078439
2-[2-[3-(methylamino)propanoylamino]phenyl]acetic acid
CID 62536315
2-[2-[[4-(4-butylphenyl)-4-oxobutanoyl]amino]phenyl]acetic acid
CID 119353072
2-[2-(3-methoxypropanoylamino)phenyl]acetic acid
CID 55091248
N-[2-(ethylaminomethyl)phenyl]pentanamide;hydrochloride
CID 119438958
2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 119218364
N-[2-(ethylaminomethyl)phenyl]nonanamide
CID 65425982
N-[2-(bromomethyl)phenyl]butanamide
CID 70105715
2-[2-(pentylsulfanylmethyl)phenyl]acetic acid
CID 107746178
2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid
CID 62536483

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-butylsulfanylpropanoylamino)phenyl]acetic acid?
The IUPAC name of 2-[2-(3-butylsulfanylpropanoylamino)phenyl]acetic acid (CID 119218378) is 2-[2-(3-butylsulfanylpropanoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(3-butylsulfanylpropanoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[2-(3-butylsulfanylpropanoylamino)phenyl]acetic acid is CCCCSCCC(=O)Nc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-(3-butylsulfanylpropanoylamino)phenyl]acetic acid?
The InChIKey is MMUIZHQZLFOVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-2-3-9-20-10-8-14(17)16-13-7-5-4-6-12(13)11-15(18)19/h4-7H,2-3,8-11H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(3-butylsulfanylpropanoylamino)phenyl]acetic acid?
2-[2-(3-butylsulfanylpropanoylamino)phenyl]acetic acid has a molecular weight of 295.40 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-butylsulfanylpropanoylamino)phenyl]acetic acid is sourced from PubChem (CID 119218378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).