2-[methyl-[(3-methylsulfanylcyclopentyl)carbamoyl]amino]butanoic acid

C12H22N2O3S — CID 114123994

IUPAC2-[methyl-[(3-methylsulfanylcyclopentyl)carbamoyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)NC1CCC(SC)C1
InChIInChI=1S/C12H22N2O3S/c1-4-10(11(15)16)14(2)12(17)13-8-5-6-9(7-8)18-3/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyDJPALSPLVDTOKO-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.78
Rot. Bonds5

About 2-[methyl-[(3-methylsulfanylcyclopentyl)carbamoyl]amino]butanoic acid

2-[methyl-[(3-methylsulfanylcyclopentyl)carbamoyl]amino]butanoic acid (PubChem CID 114123994) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[methyl-[(3-methylsulfanylcyclopentyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl-[(3-methylsulfanylcyclopentyl)carbamoyl]amino]butanoic acid
PubChem CID114123994
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[methyl-[(3-methylsulfanylcyclopentyl)carbamoyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)NC1CCC(SC)C1
InChIInChI=1S/C12H22N2O3S/c1-4-10(11(15)16)14(2)12(17)13-8-5-6-9(7-8)18-3/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyDJPALSPLVDTOKO-UHFFFAOYSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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-[methyl-[(3-methylsulfanylcyclopentyl)carbamoyl]amino]butanoic 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

(2S)-2-(carbamoylamino)-4-(methylsulfanyl)butanoic acid
CID 1745308
N-Carbamyl-D-Methionine
CID 448878
(S)-2-(3-Cyclopentyl-ureido)-4-methylsulfanyl-butyric acid
CID 2014915
N-(Aminocarbonyl)methionine
CID 121697
(2S)-2-(3-(sec-butyl)ureido)-4-(methylthio)butanoic acid
CID 664010
Gaburedin F
CID 146684680
Carbonyl bis(l-methionine)
CID 86734237
2-[(Cyclohexylamino)carbonylamino]-4-methylthiobutanoic acid
CID 2783921
(2S)-4-methylsulfanyl-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]butanoic acid
CID 65537960
4-Methylsulfanyl-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]butanoic acid
CID 65538342
2-[(2-Methylsulfanylcyclopentyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104002320
2-[(3-Methylsulfanylcyclopentyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104002412

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(3-methylsulfanylcyclopentyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 2-[methyl-[(3-methylsulfanylcyclopentyl)carbamoyl]amino]butanoic acid (CID 114123994) is 2-[methyl-[(3-methylsulfanylcyclopentyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 2-[methyl-[(3-methylsulfanylcyclopentyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 2-[methyl-[(3-methylsulfanylcyclopentyl)carbamoyl]amino]butanoic acid is CCC(C(=O)O)N(C)C(=O)NC1CCC(SC)C1.
What is the InChIKey of 2-[methyl-[(3-methylsulfanylcyclopentyl)carbamoyl]amino]butanoic acid?
The InChIKey is DJPALSPLVDTOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-4-10(11(15)16)14(2)12(17)13-8-5-6-9(7-8)18-3/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[methyl-[(3-methylsulfanylcyclopentyl)carbamoyl]amino]butanoic acid?
2-[methyl-[(3-methylsulfanylcyclopentyl)carbamoyl]amino]butanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(3-methylsulfanylcyclopentyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 114123994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).