4-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxybutanoic acid

C13H24N2O4 — CID 103157255

IUPAC4-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)C1(CN)CCCCC1)CC(=O)O
InChIInChI=1S/C13H24N2O4/c1-19-10(7-11(16)17)8-15-12(18)13(9-14)5-3-2-4-6-13/h10H,2-9,14H2,1H3,(H,15,18)(H,16,17)
InChIKeySRTMYTFIHURPFM-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.50
Rot. Bonds7

About 4-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxybutanoic acid

4-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxybutanoic acid (PubChem CID 103157255) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxybutanoic acid
PubChem CID103157255
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)C1(CN)CCCCC1)CC(=O)O
InChIInChI=1S/C13H24N2O4/c1-19-10(7-11(16)17)8-15-12(18)13(9-14)5-3-2-4-6-13/h10H,2-9,14H2,1H3,(H,15,18)(H,16,17)
InChIKeySRTMYTFIHURPFM-UHFFFAOYSA-N
XLogP0.50
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-4-[[1-(2-methylpropyl)cyclopentanecarbonyl]amino]butanoic acid
CID 103152651
1-(aminomethyl)-N-[(2S)-2-hydroxypropyl]cyclohexane-1-carboxamide
CID 107221086
3-methoxy-4-[(2-methylpiperidine-2-carbonyl)amino]butanoic acid
CID 103156961
1-(aminomethyl)-N-(2,2-difluoroethyl)cyclohexane-1-carboxamide
CID 115406466
2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]acetic acid
CID 115437637
2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanedioic acid
CID 115444316
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-methoxypropanoic acid
CID 113309539
1-(aminomethyl)-N-(2-hydroxy-4-methylpentyl)cycloheptane-1-carboxamide
CID 107152969
1-[[[1-(aminomethyl)cycloheptanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115450646
4-(8-azaspiro[4.5]decane-8-carbonylamino)-3-methoxybutanoic acid
CID 103159355
4-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-3-methoxybutanoic acid
CID 103153093
4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]butanoic acid
CID 115435094

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxybutanoic acid (CID 103157255) is 4-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxybutanoic acid is COC(CNC(=O)C1(CN)CCCCC1)CC(=O)O.
What is the InChIKey of 4-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxybutanoic acid?
The InChIKey is SRTMYTFIHURPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-19-10(7-11(16)17)8-15-12(18)13(9-14)5-3-2-4-6-13/h10H,2-9,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxybutanoic acid?
4-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxybutanoic acid has a molecular weight of 272.34 g/mol, XLogP of 0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxybutanoic acid is sourced from PubChem (CID 103157255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).