2-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-3-hydroxypropanoic acid

C12H22N2O4 — CID 113310483

IUPAC2-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-3-hydroxypropanoic acid
SMILESCC1CCC(CN)(C(=O)NC(CO)C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-8-2-4-12(7-13,5-3-8)11(18)14-9(6-15)10(16)17/h8-9,15H,2-7,13H2,1H3,(H,14,18)(H,16,17)
InChIKeyOHLCOWYPYRZHJQ-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.30
Rot. Bonds5

About 2-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-3-hydroxypropanoic acid

2-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 113310483) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-3-hydroxypropanoic acid
PubChem CID113310483
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-3-hydroxypropanoic acid
SMILESCC1CCC(CN)(C(=O)NC(CO)C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-8-2-4-12(7-13,5-3-8)11(18)14-9(6-15)10(16)17/h8-9,15H,2-7,13H2,1H3,(H,14,18)(H,16,17)
InChIKeyOHLCOWYPYRZHJQ-UHFFFAOYSA-N
XLogP-0.30
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

Methyl 2-(cyclohexylformamido)-3-hydroxypropanoate
CID 4243111
(2R)-3-hydroxy-2-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 81930971
3-Hydroxy-2-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 81930988
(2R)-3-hydroxy-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 81930995
3-Hydroxy-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 81931014
(2S)-3-hydroxy-2-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 81931050
(2S)-3-hydroxy-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 81931084
Methyl 3-hydroxy-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate
CID 81932945
(2S)-3-hydroxy-2-(6-methylheptanoylamino)propanoic acid
CID 11458894
2-(Cyclohexanecarbonylamino)-3-hydroxypropanoic acid
CID 16771120
2-(Cyclohexanecarbonylamino)-3-hydroxybutanoic acid
CID 16771642
(2S)-2-[[(2S)-2-amino-3-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 17751661

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-3-hydroxypropanoic acid (CID 113310483) is 2-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-3-hydroxypropanoic acid is CC1CCC(CN)(C(=O)NC(CO)C(=O)O)CC1.
What is the InChIKey of 2-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is OHLCOWYPYRZHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8-2-4-12(7-13,5-3-8)11(18)14-9(6-15)10(16)17/h8-9,15H,2-7,13H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-3-hydroxypropanoic acid?
2-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 258.32 g/mol, XLogP of -0.30, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 113310483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).