2-[3-(3,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid

C13H17NO3S — CID 82042810

IUPAC2-[3-(3,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid
SMILESCc1cc(C)cc(SCCC(=O)NCC(=O)O)c1
InChIInChI=1S/C13H17NO3S/c1-9-5-10(2)7-11(6-9)18-4-3-12(15)14-8-13(16)17/h5-7H,3-4,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOCDWPRUMGHATEF-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.99
Rot. Bonds6

About 2-[3-(3,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid

2-[3-(3,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid (PubChem CID 82042810) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid
PubChem CID82042810
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-[3-(3,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid
SMILESCc1cc(C)cc(SCCC(=O)NCC(=O)O)c1
InChIInChI=1S/C13H17NO3S/c1-9-5-10(2)7-11(6-9)18-4-3-12(15)14-8-13(16)17/h5-7H,3-4,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOCDWPRUMGHATEF-UHFFFAOYSA-N
XLogP1.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid
CID 82042807
2-(4-phenylsulfanylbutanoylamino)acetic acid
CID 43239031
3-(4-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)propanamide
CID 114618833
N-ethyl-3-(4-methylphenyl)sulfanylpropanamide
CID 962016
5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid
CID 62032494
methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate
CID 112648758
2-[[2-(3-methylsulfanylpropanoylamino)acetyl]amino]acetic acid
CID 43387642
2-[3-(4-methylphenyl)propanoylamino]acetic acid
CID 43354539
2-[[2-[3-(2-chlorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
CID 43387535
N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546514
2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
CID 43465386
2-[[2-[(2,4,6-trimethylbenzoyl)amino]acetyl]amino]acetic acid
CID 43387599

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid?
The IUPAC name of 2-[3-(3,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid (CID 82042810) is 2-[3-(3,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid.
What is the SMILES notation for 2-[3-(3,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid?
The canonical SMILES for 2-[3-(3,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid is Cc1cc(C)cc(SCCC(=O)NCC(=O)O)c1.
What is the InChIKey of 2-[3-(3,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid?
The InChIKey is OCDWPRUMGHATEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9-5-10(2)7-11(6-9)18-4-3-12(15)14-8-13(16)17/h5-7H,3-4,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[3-(3,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid?
2-[3-(3,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid has a molecular weight of 267.35 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid is sourced from PubChem (CID 82042810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).