3-[[2-(butan-2-ylamino)acetyl]amino]cyclohexane-1-carboxylic acid

C13H24N2O3 — CID 63043134

IUPAC3-[[2-(butan-2-ylamino)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC(C)NCC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H24N2O3/c1-3-9(2)14-8-12(16)15-11-6-4-5-10(7-11)13(17)18/h9-11,14H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVEGMSRBJIOFUFQ-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.13
Rot. Bonds6

About 3-[[2-(butan-2-ylamino)acetyl]amino]cyclohexane-1-carboxylic acid

3-[[2-(butan-2-ylamino)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 63043134) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[[2-(butan-2-ylamino)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(butan-2-ylamino)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID63043134
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[[2-(butan-2-ylamino)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC(C)NCC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H24N2O3/c1-3-9(2)14-8-12(16)15-11-6-4-5-10(7-11)13(17)18/h9-11,14H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVEGMSRBJIOFUFQ-UHFFFAOYSA-N
XLogP1.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid
CID 114873705
2-(butan-2-ylamino)-N-(4-hydroxycyclohexyl)acetamide
CID 60852285
2-(butan-2-ylamino)-N-(2-methylcyclopropyl)acetamide
CID 62398768
2-(butan-2-ylamino)-1-cyclobutylethanone
CID 116556299
2-(butan-2-ylamino)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]acetamide
CID 60853761
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
CID 63044400
3-[[methyl(2-methylbutyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63044097
N-cyclopentyl-2-(1-pyrrolidin-1-ylpropan-2-ylamino)acetamide
CID 54952745
3-[[2-[acetyl(methyl)amino]acetyl]amino]cyclohexane-1-carboxylic acid
CID 63043639
2-(butan-2-ylamino)-N-(oxolan-3-yl)acetamide
CID 80713915
2-(butan-2-ylamino)-N-(3,3-dimethylcyclopentyl)acetamide
CID 114546344
cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 95363190

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(butan-2-ylamino)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[2-(butan-2-ylamino)acetyl]amino]cyclohexane-1-carboxylic acid (CID 63043134) is 3-[[2-(butan-2-ylamino)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[2-(butan-2-ylamino)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[2-(butan-2-ylamino)acetyl]amino]cyclohexane-1-carboxylic acid is CCC(C)NCC(=O)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[[2-(butan-2-ylamino)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is VEGMSRBJIOFUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-3-9(2)14-8-12(16)15-11-6-4-5-10(7-11)13(17)18/h9-11,14H,3-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[2-(butan-2-ylamino)acetyl]amino]cyclohexane-1-carboxylic acid?
3-[[2-(butan-2-ylamino)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(butan-2-ylamino)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63043134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).