2-[[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid

C16H30N2O3 — CID 102628950

IUPAC2-[[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)C1CCC(N)C(C)C1(C)C)C(=O)O
InChIInChI=1S/C16H30N2O3/c1-9(2)11(15(20)21)8-18-14(19)12-6-7-13(17)10(3)16(12,4)5/h9-13H,6-8,17H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyVJILIFVPUZEZCQ-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.86
Rot. Bonds5

About 2-[[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid

2-[[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid (PubChem CID 102628950) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid
PubChem CID102628950
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name2-[[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)C1CCC(N)C(C)C1(C)C)C(=O)O
InChIInChI=1S/C16H30N2O3/c1-9(2)11(15(20)21)8-18-14(19)12-6-7-13(17)10(3)16(12,4)5/h9-13H,6-8,17H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyVJILIFVPUZEZCQ-UHFFFAOYSA-N
XLogP1.86
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid (CID 102628950) is 2-[[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)C1CCC(N)C(C)C1(C)C)C(=O)O.
What is the InChIKey of 2-[[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is VJILIFVPUZEZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-9(2)11(15(20)21)8-18-14(19)12-6-7-13(17)10(3)16(12,4)5/h9-13H,6-8,17H2,1-5H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid?
2-[[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 298.43 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 102628950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).