2-[4-(2-methylpropanoylamino)phenyl]sulfanylacetic acid

C12H15NO3S — CID 59082373

IUPAC2-[4-(2-methylpropanoylamino)phenyl]sulfanylacetic acid
SMILESCC(C)C(=O)Nc1ccc(SCC(=O)O)cc1
InChIInChI=1S/C12H15NO3S/c1-8(2)12(16)13-9-3-5-10(6-4-9)17-7-11(14)15/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyKMCQIPJBZDRXKK-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.46
Rot. Bonds5

About 2-[4-(2-methylpropanoylamino)phenyl]sulfanylacetic acid

2-[4-(2-methylpropanoylamino)phenyl]sulfanylacetic acid (PubChem CID 59082373) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[4-(2-methylpropanoylamino)phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(2-methylpropanoylamino)phenyl]sulfanylacetic acid
PubChem CID59082373
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-[4-(2-methylpropanoylamino)phenyl]sulfanylacetic acid
SMILESCC(C)C(=O)Nc1ccc(SCC(=O)O)cc1
InChIInChI=1S/C12H15NO3S/c1-8(2)12(16)13-9-3-5-10(6-4-9)17-7-11(14)15/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyKMCQIPJBZDRXKK-UHFFFAOYSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid
CID 115575099
2-methyl-N-[4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]propanamide
CID 51332839
2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid
CID 23382692
2-methyl-N-[4-[(2-phenyl-2-phenylsulfanylacetyl)amino]phenyl]propanamide
CID 43000405
2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid
CID 54542120
N-[3-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 55707973
2-[4-[(1R)-1-methoxyethyl]phenyl]sulfanylacetic acid
CID 124500545
N-[4-(2-chloropropanoylamino)phenyl]-2-methylpropanamide
CID 43346560
3-chloro-2-methyl-N-[4-(2-methylpropanoylamino)phenyl]propanamide
CID 55111079
1-N,4-N-bis[4-(2-methylpropanoylamino)phenyl]benzene-1,4-dicarboxamide
CID 17188207
N-[4-(hydrazinecarbonyl)phenyl]-2-methylpropanamide
CID 952336
N-[4-(butan-2-ylamino)phenyl]-2-methylpropanamide
CID 43683753

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropanoylamino)phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-(2-methylpropanoylamino)phenyl]sulfanylacetic acid (CID 59082373) is 2-[4-(2-methylpropanoylamino)phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(2-methylpropanoylamino)phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(2-methylpropanoylamino)phenyl]sulfanylacetic acid is CC(C)C(=O)Nc1ccc(SCC(=O)O)cc1.
What is the InChIKey of 2-[4-(2-methylpropanoylamino)phenyl]sulfanylacetic acid?
The InChIKey is KMCQIPJBZDRXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-8(2)12(16)13-9-3-5-10(6-4-9)17-7-11(14)15/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 2-[4-(2-methylpropanoylamino)phenyl]sulfanylacetic acid?
2-[4-(2-methylpropanoylamino)phenyl]sulfanylacetic acid has a molecular weight of 253.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropanoylamino)phenyl]sulfanylacetic acid is sourced from PubChem (CID 59082373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).