2-[cyclopentyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid

C13H21NO3S — CID 57109765

IUPAC2-[cyclopentyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid
SMILESCC(=O)CC(C)C(=S)N(CC(=O)O)C1CCCC1
InChIInChI=1S/C13H21NO3S/c1-9(7-10(2)15)13(18)14(8-12(16)17)11-5-3-4-6-11/h9,11H,3-8H2,1-2H3,(H,16,17)
InChIKeyMUJCYDYWGLPIPC-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.26
Rot. Bonds6

About 2-[cyclopentyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid

2-[cyclopentyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid (PubChem CID 57109765) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-[cyclopentyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopentyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid
PubChem CID57109765
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name2-[cyclopentyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid
SMILESCC(=O)CC(C)C(=S)N(CC(=O)O)C1CCCC1
InChIInChI=1S/C13H21NO3S/c1-9(7-10(2)15)13(18)14(8-12(16)17)11-5-3-4-6-11/h9,11H,3-8H2,1-2H3,(H,16,17)
InChIKeyMUJCYDYWGLPIPC-UHFFFAOYSA-N
XLogP2.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-2-aminopropanoyl]-cyclopentylamino]acetic acid
CID 78973399
2-[cyclopentyl-[methyl(3-methylbutan-2-yl)carbamoyl]amino]acetic acid
CID 61202141
2-[[(2S)-2-aminopropanoyl]-cyclohexylamino]acetic acid
CID 13089672
2-[[(2R)-2-amino-3-methylbutanoyl]-cyclopentylamino]acetic acid
CID 79012295
4-[cyclopentyl(methyl)amino]pentan-2-one
CID 64698717
2-[cyclopentyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 61203827
2-[tert-butyl(cyclopentyl)amino]acetic acid
CID 79268396
2-[cycloheptyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid;N-cyclohexylcyclohexanamine
CID 54580807
2-[cyclopentyl(2-methylpropyl)amino]acetic acid
CID 60835237
4-[cycloheptyl(methyl)amino]pentan-2-one
CID 64696664
2-[cyclopentyl-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]amino]acetic acid
CID 102907226
2-[5-aminohexanoyl(cyclopentyl)amino]acetic acid
CID 82851549

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid?
The IUPAC name of 2-[cyclopentyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid (CID 57109765) is 2-[cyclopentyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopentyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid?
The canonical SMILES for 2-[cyclopentyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid is CC(=O)CC(C)C(=S)N(CC(=O)O)C1CCCC1.
What is the InChIKey of 2-[cyclopentyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid?
The InChIKey is MUJCYDYWGLPIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-9(7-10(2)15)13(18)14(8-12(16)17)11-5-3-4-6-11/h9,11H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[cyclopentyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid?
2-[cyclopentyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid has a molecular weight of 271.38 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid is sourced from PubChem (CID 57109765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).