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

C16H30N2O3 — CID 102628600

IUPAC2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC1C(N)CCC(C(=O)NC(C(=O)O)C(C)(C)C)C1(C)C
InChIInChI=1S/C16H30N2O3/c1-9-11(17)8-7-10(16(9,5)6)13(19)18-12(14(20)21)15(2,3)4/h9-12H,7-8,17H2,1-6H3,(H,18,19)(H,20,21)
InChIKeyLTIDEZJDWNTFTA-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.00
Rot. Bonds3

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

2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 102628600) 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]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]-3,3-dimethylbutanoic acid
PubChem CID102628600
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC1C(N)CCC(C(=O)NC(C(=O)O)C(C)(C)C)C1(C)C
InChIInChI=1S/C16H30N2O3/c1-9-11(17)8-7-10(16(9,5)6)13(19)18-12(14(20)21)15(2,3)4/h9-12H,7-8,17H2,1-6H3,(H,18,19)(H,20,21)
InChIKeyLTIDEZJDWNTFTA-UHFFFAOYSA-N
XLogP2.00
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.00
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]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]-3,3-dimethylbutanoic acid (CID 102628600) is 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]-3,3-dimethylbutanoic acid is CC1C(N)CCC(C(=O)NC(C(=O)O)C(C)(C)C)C1(C)C.
What is the InChIKey of 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is LTIDEZJDWNTFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-9-11(17)8-7-10(16(9,5)6)13(19)18-12(14(20)21)15(2,3)4/h9-12H,7-8,17H2,1-6H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]-3,3-dimethylbutanoic acid?
2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 298.43 g/mol, XLogP of 2.00, 3 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]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 102628600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).