2-[(3-methylsulfanylcyclopentyl)carbamoyl-propylamino]acetic acid

C12H22N2O3S — CID 114124070

IUPAC2-[(3-methylsulfanylcyclopentyl)carbamoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)NC1CCC(SC)C1
InChIInChI=1S/C12H22N2O3S/c1-3-6-14(8-11(15)16)12(17)13-9-4-5-10(7-9)18-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyBSHRDKUXOJJUAY-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.78
Rot. Bonds6

About 2-[(3-methylsulfanylcyclopentyl)carbamoyl-propylamino]acetic acid

2-[(3-methylsulfanylcyclopentyl)carbamoyl-propylamino]acetic acid (PubChem CID 114124070) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[(3-methylsulfanylcyclopentyl)carbamoyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-methylsulfanylcyclopentyl)carbamoyl-propylamino]acetic acid
PubChem CID114124070
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[(3-methylsulfanylcyclopentyl)carbamoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)NC1CCC(SC)C1
InChIInChI=1S/C12H22N2O3S/c1-3-6-14(8-11(15)16)12(17)13-9-4-5-10(7-9)18-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyBSHRDKUXOJJUAY-UHFFFAOYSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3-methylsulfanylcyclopentyl)carbamoyl-propylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,4-dimethylcyclohexyl)carbamoyl-propylamino]acetic acid
CID 64741185
2-[oxan-4-ylcarbamoyl(propyl)amino]acetic acid
CID 55032022
2-[carboxymethyl-[(3-methylcyclopentyl)carbamoyl]amino]acetic acid
CID 114548922
2-[ethyl-[(3-methylcyclopentyl)carbamoyl]amino]acetic acid
CID 114548741
2-[methyl-[(3-methylsulfanylcyclopentyl)carbamoyl]amino]butanoic acid
CID 114123994
2-[cyclopropylcarbamoyl(propyl)amino]-N,N-dimethylacetamide
CID 115590449
2-[(3-methylsulfanylcyclopentyl)amino]-2-oxoacetic acid
CID 104768128
1-(2-hydroxyethyl)-1-[(4-methylphenyl)methyl]-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea
CID 97350329
2-[(3,4-dimethylcyclohexyl)carbamoyl-(2-methoxyethyl)amino]acetic acid
CID 79272291
3-[[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63041946
1-(2-aminoethyl)-3-cyclopropyl-1-propylurea
CID 62698156
cis-(1R,3S)-3-(dibutylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106324121

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfanylcyclopentyl)carbamoyl-propylamino]acetic acid?
The IUPAC name of 2-[(3-methylsulfanylcyclopentyl)carbamoyl-propylamino]acetic acid (CID 114124070) is 2-[(3-methylsulfanylcyclopentyl)carbamoyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(3-methylsulfanylcyclopentyl)carbamoyl-propylamino]acetic acid?
The canonical SMILES for 2-[(3-methylsulfanylcyclopentyl)carbamoyl-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)NC1CCC(SC)C1.
What is the InChIKey of 2-[(3-methylsulfanylcyclopentyl)carbamoyl-propylamino]acetic acid?
The InChIKey is BSHRDKUXOJJUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-3-6-14(8-11(15)16)12(17)13-9-4-5-10(7-9)18-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 2-[(3-methylsulfanylcyclopentyl)carbamoyl-propylamino]acetic acid?
2-[(3-methylsulfanylcyclopentyl)carbamoyl-propylamino]acetic acid has a molecular weight of 274.39 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfanylcyclopentyl)carbamoyl-propylamino]acetic acid is sourced from PubChem (CID 114124070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).