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

C13H24N2O3 — CID 102628590

IUPAC2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC(NC(=O)C1CCC(N)C(C)C1(C)C)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-7-10(14)6-5-9(13(7,3)4)11(16)15-8(2)12(17)18/h7-10H,5-6,14H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyCMFYQDIVFQKYTQ-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.98
Rot. Bonds3

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

2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid (PubChem CID 102628590) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid
PubChem CID102628590
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC(NC(=O)C1CCC(N)C(C)C1(C)C)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-7-10(14)6-5-9(13(7,3)4)11(16)15-8(2)12(17)18/h7-10H,5-6,14H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyCMFYQDIVFQKYTQ-UHFFFAOYSA-N
XLogP0.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methylcyclohexyl)carbonyl]valine
CID 16487074
2-[[2-(2,2-Dimethylcyclohexyl)acetyl]amino]-4,4,4-trifluorobutanoic acid
CID 121915200
2-[(3,3-Dimethylcyclohexanecarbonyl)amino]-3-fluoropropanoic acid
CID 121945036
2-[[2-(2,2-Dimethylcyclohexyl)acetyl]amino]-3-fluoropropanoic acid
CID 121945039
3-Fluoro-2-[(3,3,5-trimethylcyclohexanecarbonyl)amino]propanoic acid
CID 121945171
2-[[2-(4-Tert-butylcyclohexyl)acetyl]amino]-3-fluoropropanoic acid
CID 121945204
2-[[2-(4,4-Dimethylcyclohexyl)acetyl]amino]-3-fluoropropanoic acid
CID 121945210
3-Fluoro-2-[[2-(3,3,5-trimethylcyclohexyl)acetyl]amino]propanoic acid
CID 121945729
2-[[2-(2,2-Dimethylcyclohexyl)acetyl]amino]-4,4-difluorobutanoic acid
CID 121956591
(2S)-2-[[(3S,5R)-3,5-dimethylcyclohexanecarbonyl]amino]propanoic acid
CID 11775915
2-[[2-[1-(Aminomethyl)-3-methylcyclohexyl]acetyl]amino]acetic acid
CID 18692707
2-[(1-Methylcyclohexanecarbonyl)amino]propanoic acid
CID 21354705

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid?
The IUPAC name of 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid (CID 102628590) is 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid?
The canonical SMILES for 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid is CC(NC(=O)C1CCC(N)C(C)C1(C)C)C(=O)O.
What is the InChIKey of 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid?
The InChIKey is CMFYQDIVFQKYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-7-10(14)6-5-9(13(7,3)4)11(16)15-8(2)12(17)18/h7-10H,5-6,14H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid?
2-[(4-amino-2,2,3-trimethylcyclohexanecarbonyl)amino]propanoic acid has a molecular weight of 256.35 g/mol, XLogP of 0.98, 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]propanoic acid is sourced from PubChem (CID 102628590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).