3-[(4-aminocyclohexanecarbonyl)amino]-2-methylpropanoic acid

C11H20N2O3 — CID 62675196

IUPAC3-[(4-aminocyclohexanecarbonyl)amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)C1CCC(N)CC1)C(=O)O
InChIInChI=1S/C11H20N2O3/c1-7(11(15)16)6-13-10(14)8-2-4-9(12)5-3-8/h7-9H,2-6,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyQEPKHAUPTGYAQB-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.34
Rot. Bonds4

About 3-[(4-aminocyclohexanecarbonyl)amino]-2-methylpropanoic acid

3-[(4-aminocyclohexanecarbonyl)amino]-2-methylpropanoic acid (PubChem CID 62675196) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-[(4-aminocyclohexanecarbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-aminocyclohexanecarbonyl)amino]-2-methylpropanoic acid
PubChem CID62675196
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3-[(4-aminocyclohexanecarbonyl)amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)C1CCC(N)CC1)C(=O)O
InChIInChI=1S/C11H20N2O3/c1-7(11(15)16)6-13-10(14)8-2-4-9(12)5-3-8/h7-9H,2-6,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyQEPKHAUPTGYAQB-UHFFFAOYSA-N
XLogP0.34
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminocyclohexanecarbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-aminocyclohexanecarbonyl)amino]-2-methylpropanoic acid (CID 62675196) is 3-[(4-aminocyclohexanecarbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-aminocyclohexanecarbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-aminocyclohexanecarbonyl)amino]-2-methylpropanoic acid is CC(CNC(=O)C1CCC(N)CC1)C(=O)O.
What is the InChIKey of 3-[(4-aminocyclohexanecarbonyl)amino]-2-methylpropanoic acid?
The InChIKey is QEPKHAUPTGYAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-7(11(15)16)6-13-10(14)8-2-4-9(12)5-3-8/h7-9H,2-6,12H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(4-aminocyclohexanecarbonyl)amino]-2-methylpropanoic acid?
3-[(4-aminocyclohexanecarbonyl)amino]-2-methylpropanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminocyclohexanecarbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62675196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).