4-[[4-(hydroxymethyl)cyclohexyl]carbamoylamino]-3-methylbutanoic acid

C13H24N2O4 — CID 112753148

IUPAC4-[[4-(hydroxymethyl)cyclohexyl]carbamoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)NC1CCC(CO)CC1)CC(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(6-12(17)18)7-14-13(19)15-11-4-2-10(8-16)3-5-11/h9-11,16H,2-8H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyQVQNGGBWMSFUKV-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.95
Rot. Bonds6

About 4-[[4-(hydroxymethyl)cyclohexyl]carbamoylamino]-3-methylbutanoic acid

4-[[4-(hydroxymethyl)cyclohexyl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 112753148) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-[[4-(hydroxymethyl)cyclohexyl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[4-(hydroxymethyl)cyclohexyl]carbamoylamino]-3-methylbutanoic acid
PubChem CID112753148
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-[[4-(hydroxymethyl)cyclohexyl]carbamoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)NC1CCC(CO)CC1)CC(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(6-12(17)18)7-14-13(19)15-11-4-2-10(8-16)3-5-11/h9-11,16H,2-8H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyQVQNGGBWMSFUKV-UHFFFAOYSA-N
XLogP0.95
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(hydroxymethyl)cyclohexyl]carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[[4-(hydroxymethyl)cyclohexyl]carbamoylamino]-3-methylbutanoic acid (CID 112753148) is 4-[[4-(hydroxymethyl)cyclohexyl]carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[4-(hydroxymethyl)cyclohexyl]carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[4-(hydroxymethyl)cyclohexyl]carbamoylamino]-3-methylbutanoic acid is CC(CNC(=O)NC1CCC(CO)CC1)CC(=O)O.
What is the InChIKey of 4-[[4-(hydroxymethyl)cyclohexyl]carbamoylamino]-3-methylbutanoic acid?
The InChIKey is QVQNGGBWMSFUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-9(6-12(17)18)7-14-13(19)15-11-4-2-10(8-16)3-5-11/h9-11,16H,2-8H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 4-[[4-(hydroxymethyl)cyclohexyl]carbamoylamino]-3-methylbutanoic acid?
4-[[4-(hydroxymethyl)cyclohexyl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 272.34 g/mol, XLogP of 0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(hydroxymethyl)cyclohexyl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 112753148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).