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

C13H17NO3S — CID 82042807

IUPAC2-[3-(2,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid
SMILESCc1ccc(C)c(SCCC(=O)NCC(=O)O)c1
InChIInChI=1S/C13H17NO3S/c1-9-3-4-10(2)11(7-9)18-6-5-12(15)14-8-13(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCPHXRXLBYKIKEA-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.99
Rot. Bonds6

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

2-[3-(2,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid (PubChem CID 82042807) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[3-(2,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(2,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid
PubChem CID82042807
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-[3-(2,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid
SMILESCc1ccc(C)c(SCCC(=O)NCC(=O)O)c1
InChIInChI=1S/C13H17NO3S/c1-9-3-4-10(2)11(7-9)18-6-5-12(15)14-8-13(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCPHXRXLBYKIKEA-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-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid
CID 43387450
4-(2,5-dimethylphenyl)sulfanylbutan-2-one
CID 43226054
2-[3-(3,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid
CID 82042810
ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate
CID 43242907
2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
CID 43465386
2-[[2-[3-(2-chlorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
CID 43387535
3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide
CID 79140974
2-[3-(4-methylphenyl)propanoylamino]acetic acid
CID 43354539
N-(2-benzylsulfanylethyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 7488695
3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid
CID 61007935
2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43387165
5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid
CID 62032494

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid?
The IUPAC name of 2-[3-(2,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid (CID 82042807) is 2-[3-(2,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid.
What is the SMILES notation for 2-[3-(2,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid?
The canonical SMILES for 2-[3-(2,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid is Cc1ccc(C)c(SCCC(=O)NCC(=O)O)c1.
What is the InChIKey of 2-[3-(2,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid?
The InChIKey is CPHXRXLBYKIKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9-3-4-10(2)11(7-9)18-6-5-12(15)14-8-13(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[3-(2,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid?
2-[3-(2,5-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-(2,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid is sourced from PubChem (CID 82042807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).