2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanoic acid

C13H24N2O3 — CID 115443955

IUPAC2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanoic acid
SMILESCCC(NC(=O)C1(CN)CCCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-2-10(11(16)17)15-12(18)13(9-14)7-5-3-4-6-8-13/h10H,2-9,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyCZGNKSUHVARAQU-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.27
Rot. Bonds5

About 2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanoic acid

2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanoic acid (PubChem CID 115443955) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanoic acid
PubChem CID115443955
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanoic acid
SMILESCCC(NC(=O)C1(CN)CCCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-2-10(11(16)17)15-12(18)13(9-14)7-5-3-4-6-8-13/h10H,2-9,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyCZGNKSUHVARAQU-UHFFFAOYSA-N
XLogP1.27
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanedioic acid
CID 115444316
2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]-4-hydroxybutanoic acid
CID 115443988
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-methoxypropanoic acid
CID 113309539
(2R)-2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]hexanedioic acid
CID 107835682
(2R)-2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]propanoic acid
CID 115435215
(2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-hydroxybutanoic acid
CID 107825006
(2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methoxy-4-oxobutanoic acid
CID 113311705
(2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]pentanedioic acid
CID 113311657
1-(aminomethyl)-N-(1-hydroxypentan-3-yl)cyclohexane-1-carboxamide
CID 113495813
(2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoic acid
CID 113342137
(2S)-2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,3-dimethylbutanoic acid
CID 113309472
1-(aminomethyl)-N-(5-methylhexan-2-yl)cyclohexane-1-carboxamide
CID 63926094

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanoic acid?
The IUPAC name of 2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanoic acid (CID 115443955) is 2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanoic acid.
What is the SMILES notation for 2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanoic acid?
The canonical SMILES for 2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanoic acid is CCC(NC(=O)C1(CN)CCCCCC1)C(=O)O.
What is the InChIKey of 2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanoic acid?
The InChIKey is CZGNKSUHVARAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-2-10(11(16)17)15-12(18)13(9-14)7-5-3-4-6-8-13/h10H,2-9,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanoic acid?
2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 115443955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).