4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-hydroxy-3-methylbutanoic acid

C13H24N2O4 — CID 79527583

IUPAC4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)C1CCC(CN)CC1)CC(=O)O
InChIInChI=1S/C13H24N2O4/c1-13(19,6-11(16)17)8-15-12(18)10-4-2-9(7-14)3-5-10/h9-10,19H,2-8,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyMBNMEPHVOUVOBJ-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.09
Rot. Bonds6

About 4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-hydroxy-3-methylbutanoic acid

4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 79527583) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID79527583
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)C1CCC(CN)CC1)CC(=O)O
InChIInChI=1S/C13H24N2O4/c1-13(19,6-11(16)17)8-15-12(18)10-4-2-9(7-14)3-5-10/h9-10,19H,2-8,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyMBNMEPHVOUVOBJ-UHFFFAOYSA-N
XLogP0.09
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-hydroxy-3-methylbutanoic acid with MolForge

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Related Compounds

3-hydroxy-3-methyl-4-(pyrrolidine-3-carbonylamino)butanoic acid
CID 66003959
4-(aminomethyl)-N-[2-(cyclopropanecarbonylamino)ethyl]cyclohexane-1-carboxamide
CID 104963779
3-hydroxy-3-methyl-4-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid
CID 81133727
methyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]acetate
CID 79527105
4-(aminomethyl)-N-(3-aminopropyl)cyclohexane-1-carboxamide
CID 79527493
4-[(2-cyclobutylacetyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 103162007
4-[[cyclopropyl(cyclopropylmethyl)carbamoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66002836
4-(aminomethyl)-N-[(4-ethylcyclohexyl)methyl]cyclohexane-1-carboxamide
CID 62807115
3-hydroxy-3-methyl-4-(thiane-2-carbonylamino)butanoic acid
CID 80594769
4-(aminomethyl)-N-(2-hydroxyethyl)cyclohexane-1-carboxamide;hydrochloride
CID 165437684
4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66469205
4-(aminomethyl)-N-(2-methylbut-3-yn-2-yl)cyclohexane-1-carboxamide
CID 79527650

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-hydroxy-3-methylbutanoic acid (CID 79527583) is 4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)C1CCC(CN)CC1)CC(=O)O.
What is the InChIKey of 4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is MBNMEPHVOUVOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-13(19,6-11(16)17)8-15-12(18)10-4-2-9(7-14)3-5-10/h9-10,19H,2-8,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-hydroxy-3-methylbutanoic acid?
4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 272.34 g/mol, XLogP of 0.09, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 79527583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).