2-[[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]methyl]butanoic acid

C14H26N2O3 — CID 104678326

IUPAC2-[[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)CC1(CN)CCCCC1)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-2-11(13(18)19)9-16-12(17)8-14(10-15)6-4-3-5-7-14/h11H,2-10,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyNUPQSTSDWHWNNR-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.51
Rot. Bonds7

About 2-[[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]methyl]butanoic acid

2-[[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]methyl]butanoic acid (PubChem CID 104678326) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-[[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]methyl]butanoic acid
PubChem CID104678326
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name2-[[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)CC1(CN)CCCCC1)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-2-11(13(18)19)9-16-12(17)8-14(10-15)6-4-3-5-7-14/h11H,2-10,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyNUPQSTSDWHWNNR-UHFFFAOYSA-N
XLogP1.51
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(aminomethyl)cyclohexyl]-N-(2,2-diethoxyethyl)acetamide
CID 104678420
(2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoic acid
CID 113342137
2-[1-(aminomethyl)cyclohexyl]-N-(3-hydroxy-2-methylpropyl)acetamide
CID 113440190
2-[1-(aminomethyl)cyclohexyl]-N-(2-ethoxypropyl)acetamide
CID 113459978
(2S)-2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methylpentanoic acid
CID 104677924
2-[1-(aminomethyl)cyclohexyl]-N-[2-(dimethylamino)-3-methylbutyl]acetamide
CID 104677954
2-[1-(aminomethyl)cyclohexyl]-N-[2-[cyclopropyl(methyl)amino]propyl]acetamide
CID 104844601
2-[1-(aminomethyl)cyclobutyl]-N-(4-hydroxy-2-methylbutyl)acetamide
CID 81169665
2-[1-(aminomethyl)cyclohexyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 104677578
2-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]butanoic acid
CID 115448625
N-(2-aminoethyl)-2-[1-(aminomethyl)cyclohexyl]acetamide
CID 104677966
2-[1-(aminomethyl)cyclohexyl]-N-methylacetamide
CID 59780086

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]methyl]butanoic acid (CID 104678326) is 2-[[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]methyl]butanoic acid is CCC(CNC(=O)CC1(CN)CCCCC1)C(=O)O.
What is the InChIKey of 2-[[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]methyl]butanoic acid?
The InChIKey is NUPQSTSDWHWNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-2-11(13(18)19)9-16-12(17)8-14(10-15)6-4-3-5-7-14/h11H,2-10,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]methyl]butanoic acid?
2-[[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]methyl]butanoic acid has a molecular weight of 270.37 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]methyl]butanoic acid is sourced from PubChem (CID 104678326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).