2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-3-methylbutanoic acid

C13H24N2O3S — CID 113364179

IUPAC2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-3-methylbutanoic acid
SMILESCCSC1CCC(NC(=O)NC(C(=O)O)C(C)C)C1
InChIInChI=1S/C13H24N2O3S/c1-4-19-10-6-5-9(7-10)14-13(18)15-11(8(2)3)12(16)17/h8-11H,4-7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyVHLAOKDMZHLUQA-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.07
Rot. Bonds6

About 2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-3-methylbutanoic acid

2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 113364179) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID113364179
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-3-methylbutanoic acid
SMILESCCSC1CCC(NC(=O)NC(C(=O)O)C(C)C)C1
InChIInChI=1S/C13H24N2O3S/c1-4-19-10-6-5-9(7-10)14-13(18)15-11(8(2)3)12(16)17/h8-11H,4-7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyVHLAOKDMZHLUQA-UHFFFAOYSA-N
XLogP2.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-3-methylbutanoic acid (CID 113364179) is 2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-3-methylbutanoic acid is CCSC1CCC(NC(=O)NC(C(=O)O)C(C)C)C1.
What is the InChIKey of 2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is VHLAOKDMZHLUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-4-19-10-6-5-9(7-10)14-13(18)15-11(8(2)3)12(16)17/h8-11H,4-7H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-3-methylbutanoic acid?
2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 288.41 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 113364179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).