4-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylbutanoic acid

C13H24N2O3 — CID 81073388

IUPAC4-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)C1CCCCC1CN)CC(=O)O
InChIInChI=1S/C13H24N2O3/c1-9(6-12(16)17)8-15-13(18)11-5-3-2-4-10(11)7-14/h9-11H,2-8,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyHPICBOKXFSCCPJ-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.98
Rot. Bonds6

About 4-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylbutanoic acid

4-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylbutanoic acid (PubChem CID 81073388) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylbutanoic acid
PubChem CID81073388
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name4-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)C1CCCCC1CN)CC(=O)O
InChIInChI=1S/C13H24N2O3/c1-9(6-12(16)17)8-15-13(18)11-5-3-2-4-10(11)7-14/h9-11H,2-8,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyHPICBOKXFSCCPJ-UHFFFAOYSA-N
XLogP0.98
TPSA92.42 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 ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-N-(3-methyl-2-propan-2-ylbutyl)cyclopentane-1-carboxamide
CID 102906008
5-[(2-aminocycloheptanecarbonyl)amino]-4-methylpentanoic acid
CID 82689474
2-(aminomethyl)-N-[2-[cyclopropyl(methyl)amino]propyl]cyclopentane-1-carboxamide
CID 113269315
2-(aminomethyl)-N-[(1S)-1-cyclohexylethyl]cyclohexane-1-carboxamide
CID 81386609
4-[[2-(aminomethyl)cyclopentanecarbonyl]amino]-2-methylbutanoic acid
CID 80539395
2-(aminomethyl)-N-[2-(2-methylpropylamino)-2-oxoethyl]cyclopentane-1-carboxamide
CID 112702833
2-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]propyl]cyclohexane-1-carboxamide
CID 106047668
(2S)-4-amino-2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-4-oxobutanoic acid
CID 107824651
3-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66175768
2-(aminomethyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]cyclohexane-1-carboxamide
CID 79363022
(3S)-3-[[(2-aminocyclopentanecarbonyl)amino]methyl]-5-methylhexanoic acid
CID 65495163
2-amino-N-[(2S)-2-hydroxypropyl]cyclohexane-1-carboxamide
CID 107221074

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylbutanoic acid (CID 81073388) is 4-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylbutanoic acid is CC(CNC(=O)C1CCCCC1CN)CC(=O)O.
What is the InChIKey of 4-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylbutanoic acid?
The InChIKey is HPICBOKXFSCCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9(6-12(16)17)8-15-13(18)11-5-3-2-4-10(11)7-14/h9-11H,2-8,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylbutanoic acid?
4-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylbutanoic acid has a molecular weight of 256.35 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 81073388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).