2-[cyclopropyl-(4-methylsulfanylbenzoyl)amino]acetic acid

C13H15NO3S — CID 54946184

IUPAC2-[cyclopropyl-(4-methylsulfanylbenzoyl)amino]acetic acid
SMILESCSc1ccc(C(=O)N(CC(=O)O)C2CC2)cc1
InChIInChI=1S/C13H15NO3S/c1-18-11-6-2-9(3-7-11)13(17)14(8-12(15)16)10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,15,16)
InChIKeyQQHVMXMQZVTVIX-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.10
Rot. Bonds5

About 2-[cyclopropyl-(4-methylsulfanylbenzoyl)amino]acetic acid

2-[cyclopropyl-(4-methylsulfanylbenzoyl)amino]acetic acid (PubChem CID 54946184) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-[cyclopropyl-(4-methylsulfanylbenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-(4-methylsulfanylbenzoyl)amino]acetic acid
PubChem CID54946184
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-[cyclopropyl-(4-methylsulfanylbenzoyl)amino]acetic acid
SMILESCSc1ccc(C(=O)N(CC(=O)O)C2CC2)cc1
InChIInChI=1S/C13H15NO3S/c1-18-11-6-2-9(3-7-11)13(17)14(8-12(15)16)10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,15,16)
InChIKeyQQHVMXMQZVTVIX-UHFFFAOYSA-N
XLogP2.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-2-oxoethyl)-4-methylsulfanyl-N-piperidin-4-ylbenzamide
CID 79213778
N-cyclopentyl-N-(2-hydroxyethyl)-4-methylsulfanylbenzamide
CID 54994461
2-[cyclopropyl-(4-fluoro-3-methylbenzoyl)amino]acetic acid
CID 63210029
2-[cyclopropyl-[4-(methanesulfonamido)benzoyl]amino]acetic acid
CID 60826728
N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-4-methylsulfanylbenzamide
CID 112816231
2-[cyclopropyl-(3,4-dichlorobenzoyl)amino]acetic acid
CID 54946136
2-(N-(4-methylsulfanylbenzoyl)anilino)acetic acid
CID 60831323
2-[(4-bromo-3-methylbenzoyl)-cyclopropylamino]acetic acid
CID 113396633
2-[cyclopropyl-[4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoyl]amino]acetic acid
CID 125131498
2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 154742650
2-[cyclopropyl-[4-(2H-tetrazol-5-yl)benzoyl]amino]acetic acid
CID 60827027
2-[cyclopropyl-(3,5-dimethoxybenzoyl)amino]acetic acid
CID 60825353

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(4-methylsulfanylbenzoyl)amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-(4-methylsulfanylbenzoyl)amino]acetic acid (CID 54946184) is 2-[cyclopropyl-(4-methylsulfanylbenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-(4-methylsulfanylbenzoyl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-(4-methylsulfanylbenzoyl)amino]acetic acid is CSc1ccc(C(=O)N(CC(=O)O)C2CC2)cc1.
What is the InChIKey of 2-[cyclopropyl-(4-methylsulfanylbenzoyl)amino]acetic acid?
The InChIKey is QQHVMXMQZVTVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-18-11-6-2-9(3-7-11)13(17)14(8-12(15)16)10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,15,16).
What are the key properties of 2-[cyclopropyl-(4-methylsulfanylbenzoyl)amino]acetic acid?
2-[cyclopropyl-(4-methylsulfanylbenzoyl)amino]acetic acid has a molecular weight of 265.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-(4-methylsulfanylbenzoyl)amino]acetic acid is sourced from PubChem (CID 54946184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).