2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid

C15H21NO3S — CID 119218364

IUPAC2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid
SMILESCC(C)CCSCC(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C15H21NO3S/c1-11(2)7-8-20-10-14(17)16-13-6-4-3-5-12(13)9-15(18)19/h3-6,11H,7-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyINPFTQLMFIKJCS-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.03
Rot. Bonds8

About 2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid

2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid (PubChem CID 119218364) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid
PubChem CID119218364
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid
SMILESCC(C)CCSCC(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C15H21NO3S/c1-11(2)7-8-20-10-14(17)16-13-6-4-3-5-12(13)9-15(18)19/h3-6,11H,7-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyINPFTQLMFIKJCS-UHFFFAOYSA-N
XLogP3.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.03
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
2-[2-[(2-tert-butylsulfanylacetyl)amino]phenyl]acetic acid
CID 62536483
2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide
CID 66231676
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
3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24694471
2-[2-(3-butylsulfanylpropanoylamino)phenyl]acetic acid
CID 119218378
4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 82182530
3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196463
2-[2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]phenyl]acetic acid
CID 119218316
2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
CID 62535735
2-[2-[[2-(2-propan-2-yloxyphenyl)acetyl]amino]phenyl]acetic acid
CID 119218421

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid (CID 119218364) is 2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid is CC(C)CCSCC(=O)Nc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid?
The InChIKey is INPFTQLMFIKJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(2)7-8-20-10-14(17)16-13-6-4-3-5-12(13)9-15(18)19/h3-6,11H,7-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid?
2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid has a molecular weight of 295.40 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid is sourced from PubChem (CID 119218364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).