3-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-2-methylpropanoic acid

C12H22N2O4 — CID 66175768

IUPAC3-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)C1CCCCC1CN)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-12(18,11(16)17)7-14-10(15)9-5-3-2-4-8(9)6-13/h8-9,18H,2-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyKRHUVQUYBNFQJR-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.30
Rot. Bonds5

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

3-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66175768) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66175768
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)C1CCCCC1CN)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-12(18,11(16)17)7-14-10(15)9-5-3-2-4-8(9)6-13/h8-9,18H,2-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyKRHUVQUYBNFQJR-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

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Related Compounds

3-(cyclopentanecarbonylamino)-2-hydroxy-2-methylpropanoic acid
CID 66173795
2-(aminomethyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]cyclohexane-1-carboxamide
CID 79363022
2-(aminomethyl)-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide
CID 113327463
2-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)cyclopentane-1-carboxamide
CID 106148063
2-hydroxy-2-methyl-3-[(2-methylcyclopropanecarbonyl)amino]propanoic acid
CID 66172151
2-(aminomethyl)-N-(3,3-dimethylbutyl)cyclopentane-1-carboxamide
CID 115747505
2-(aminomethyl)-N-(3-methyl-2-propan-2-ylbutyl)cyclopentane-1-carboxamide
CID 102906008
4-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 81073388
2-hydroxy-2-methyl-3-[(2-methylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 79385228
2-(aminomethyl)-N-(4-amino-2-methyl-4-oxobutan-2-yl)cyclohexane-1-carboxamide
CID 106096489
2-(aminomethyl)-N-(5-hydroxypentyl)cyclopentane-1-carboxamide
CID 107317629
2-hydroxy-2-methyl-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 104901235

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-2-methylpropanoic acid (CID 66175768) is 3-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)C1CCCCC1CN)C(=O)O.
What is the InChIKey of 3-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is KRHUVQUYBNFQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(18,11(16)17)7-14-10(15)9-5-3-2-4-8(9)6-13/h8-9,18H,2-7,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-2-methylpropanoic acid?
3-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-2-methylpropanoic 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 3-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66175768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).