2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid

C15H28N2O3 — CID 62405639

IUPAC2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid
SMILESCC(NC(=O)NC(C(=O)O)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C15H28N2O3/c1-10(11-8-6-5-7-9-11)16-14(20)17-12(13(18)19)15(2,3)4/h10-12H,5-9H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyQNCCYLBONCPHII-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.75
Rot. Bonds4

About 2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid

2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid (PubChem CID 62405639) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid
PubChem CID62405639
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid
SMILESCC(NC(=O)NC(C(=O)O)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C15H28N2O3/c1-10(11-8-6-5-7-9-11)16-14(20)17-12(13(18)19)15(2,3)4/h10-12H,5-9H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyQNCCYLBONCPHII-UHFFFAOYSA-N
XLogP2.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 61196717
(2R)-2-(1-cyclobutylethylcarbamoylamino)-3-methylbutanoic acid
CID 104871393
2-(cyclobutylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 62416183
3-(1-cyclohexylethylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
CID 66175537
(2R)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-3,3-dimethylbutanoic acid
CID 103926722
(2S)-2-(1-cyclohexylethylcarbamoylamino)pentanedioic acid
CID 62406533
2-amino-N-[(1S)-1-cyclohexylethyl]-3,3-dimethylbutanamide
CID 103930317
(2R)-3,3-dimethyl-2-[(2-methylcyclopentyl)carbamoylamino]butanoic acid
CID 103928020
2-(2-cyclopentylethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 61205743
tert-butyl N-[[(1S)-1-cyclohexylethyl]carbamoyl]carbamate
CID 142180276
3-(1-cyclopentylethylcarbamoylamino)-3-methylbutanoic acid
CID 64701514
(2R)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoic acid
CID 103927907

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid (CID 62405639) is 2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid is CC(NC(=O)NC(C(=O)O)C(C)(C)C)C1CCCCC1.
What is the InChIKey of 2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid?
The InChIKey is QNCCYLBONCPHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-10(11-8-6-5-7-9-11)16-14(20)17-12(13(18)19)15(2,3)4/h10-12H,5-9H2,1-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid?
2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid has a molecular weight of 284.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 62405639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).