2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxypropanoic acid

C12H22N2O4 — CID 81078985

IUPAC2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)C1CCCCC1CN)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-18-7-10(12(16)17)14-11(15)9-5-3-2-4-8(9)6-13/h8-10H,2-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyHMAAUAWMCTYCCV-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.03
Rot. Bonds6

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

2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxypropanoic acid (PubChem CID 81078985) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxypropanoic acid
PubChem CID81078985
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)C1CCCCC1CN)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-18-7-10(12(16)17)14-11(15)9-5-3-2-4-8(9)6-13/h8-10H,2-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyHMAAUAWMCTYCCV-UHFFFAOYSA-N
XLogP-0.03
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxypropanoic acid with MolForge

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Related Compounds

(2S)-4-amino-2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-4-oxobutanoic acid
CID 107824651
2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid
CID 81077203
2-[(2-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid
CID 64824444
methyl 2-(aminomethyl)cyclohexane-1-carboxylate;hydrobromide
CID 173135455
2-(aminomethyl)-N-[(1S)-1-cyclohexylethyl]cyclohexane-1-carboxamide
CID 81386609
trans-methyl (1S,2R)-2-(aminomethyl)cyclopentane-1-carboxylate
CID 84716638
2-[(2-aminocyclohexanecarbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82786153
2-[3-(cyclopentanecarbonylamino)propanoylamino]-3-methoxypropanoic acid
CID 81076784
2-[(1-carbamoylpiperidine-3-carbonyl)amino]-3-methoxypropanoic acid
CID 81077471
4-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 81073388
4-[[2-(aminomethyl)cyclopentanecarbonyl]amino]-2-methylbutanoic acid
CID 80539395
(2R)-2-[(2-aminocycloheptanecarbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 103870594

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxypropanoic acid (CID 81078985) is 2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxypropanoic acid is COCC(NC(=O)C1CCCCC1CN)C(=O)O.
What is the InChIKey of 2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxypropanoic acid?
The InChIKey is HMAAUAWMCTYCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-18-7-10(12(16)17)14-11(15)9-5-3-2-4-8(9)6-13/h8-10H,2-7,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxypropanoic acid?
2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxypropanoic acid has a molecular weight of 258.32 g/mol, XLogP of -0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methoxypropanoic acid is sourced from PubChem (CID 81078985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).