2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid

C13H24N2O3 — CID 4269687

IUPAC2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)NC1CCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-3-9(2)11(12(16)17)15-13(18)14-10-7-5-4-6-8-10/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyQBNMNQZAQYYUPV-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.12
Rot. Bonds5

About 2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid

2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid (PubChem CID 4269687) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid
PubChem CID4269687
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)NC1CCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-3-9(2)11(12(16)17)15-13(18)14-10-7-5-4-6-8-10/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyQBNMNQZAQYYUPV-UHFFFAOYSA-N
XLogP2.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-ethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid
CID 61468155
(2R)-2-(cyclohexylcarbamoylamino)-3-methylbutanoic acid
CID 2050014
2-[(1-ethylpiperidin-3-yl)carbamoylamino]-3-methylpentanoic acid
CID 61478379
(2S)-2-[(3,5-dimethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid
CID 64731560
2-(cyclohexylcarbamoylamino)butanoic acid
CID 43469984
(2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid
CID 61206115
2-(cyclooctanecarbonylamino)-3-methylpentanoic acid
CID 65019151
(2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 119194354
(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid
CID 61180924
(2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid
CID 63834591
(2S,3S)-2-[(2-methoxycyclopentyl)carbamoylamino]-3-methylpentanoic acid
CID 55033421
(2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid
CID 80612091

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid?
The IUPAC name of 2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid (CID 4269687) is 2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid.
What is the SMILES notation for 2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid?
The canonical SMILES for 2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid is CCC(C)C(NC(=O)NC1CCCCC1)C(=O)O.
What is the InChIKey of 2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid?
The InChIKey is QBNMNQZAQYYUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-3-9(2)11(12(16)17)15-13(18)14-10-7-5-4-6-8-10/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid?
2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid has a molecular weight of 256.35 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 4269687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).