2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]butanoic acid

C12H22N2O3 — CID 79527189

IUPAC2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]butanoic acid
SMILESCCC(NC(=O)C1CCC(CN)CC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-2-10(12(16)17)14-11(15)9-5-3-8(7-13)4-6-9/h8-10H,2-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyNTCWIZSQMCUWGF-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.73
Rot. Bonds5

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

2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]butanoic acid (PubChem CID 79527189) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]butanoic acid
PubChem CID79527189
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]butanoic acid
SMILESCCC(NC(=O)C1CCC(CN)CC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-2-10(12(16)17)14-11(15)9-5-3-8(7-13)4-6-9/h8-10H,2-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyNTCWIZSQMCUWGF-UHFFFAOYSA-N
XLogP0.73
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79526964
(2R)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79527272
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 79526672
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 79526745
5-[[4-(1-carboxypropylcarbamoyl)cyclohexyl]methylamino]-5-oxopentanoic acid
CID 90455587
methyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoate
CID 79527045
4-(aminomethyl)-N-[1-[(4-formylphenyl)methylamino]-1-oxobutan-2-yl]cyclohexane-1-carboxamide
CID 176691202
2-[4-(cyclopropanecarbonylamino)butanoylamino]butanoic acid
CID 119224160
4-(aminomethyl)-N-hex-1-yn-3-ylcyclohexane-1-carboxamide
CID 106230552
(2R)-2-[(4-butylcyclohexanecarbonyl)amino]pentanoic acid
CID 107563614
4-(aminomethyl)-N-[(1S)-1-cycloheptylethyl]cyclohexane-1-carboxamide
CID 81393218
4-(aminomethyl)-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 14837094

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]butanoic acid?
The IUPAC name of 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]butanoic acid (CID 79527189) is 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]butanoic acid.
What is the SMILES notation for 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]butanoic acid?
The canonical SMILES for 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]butanoic acid is CCC(NC(=O)C1CCC(CN)CC1)C(=O)O.
What is the InChIKey of 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]butanoic acid?
The InChIKey is NTCWIZSQMCUWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-2-10(12(16)17)14-11(15)9-5-3-8(7-13)4-6-9/h8-10H,2-7,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]butanoic acid?
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]butanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 79527189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).