methyl 1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride

C18H27ClN2O3 — CID 119701267

IUPACmethyl 1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1(NC(=O)C(C)C(N)c2ccccc2)CCCCC1.Cl
InChIInChI=1S/C18H26N2O3.ClH/c1-13(15(19)14-9-5-3-6-10-14)16(21)20-18(17(22)23-2)11-7-4-8-12-18;/h3,5-6,9-10,13,15H,4,7-8,11-12,19H2,1-2H3,(H,20,21);1H
InChIKeyISXUOXOIFFDMAC-UHFFFAOYSA-N
MW354.88 g/mol
LogP2.74
Rot. Bonds5

About methyl 1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride

methyl 1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 119701267) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is methyl 1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride
PubChem CID119701267
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Namemethyl 1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1(NC(=O)C(C)C(N)c2ccccc2)CCCCC1.Cl
InChIInChI=1S/C18H26N2O3.ClH/c1-13(15(19)14-9-5-3-6-10-14)16(21)20-18(17(22)23-2)11-7-4-8-12-18;/h3,5-6,9-10,13,15H,4,7-8,11-12,19H2,1-2H3,(H,20,21);1H
InChIKeyISXUOXOIFFDMAC-UHFFFAOYSA-N
XLogP2.74
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride with MolForge

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Related Compounds

1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxamide
CID 119735685
3-amino-2-methyl-N-(1-methylcyclopentyl)-3-phenylpropanamide
CID 80552093
ethyl 1-[(2,2-diphenylacetyl)amino]cyclohexane-1-carboxylate
CID 60556789
3-amino-N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119820368
methyl (2S)-2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119772930
3-amino-2-methyl-3-phenyl-N-[(1-propylcyclobutyl)methyl]propanamide;hydrochloride
CID 119821711
methyl 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate
CID 10587559
3-amino-2-methyl-3-phenyl-N-(1-phenylethyl)propanamide;hydrochloride
CID 119669700
methyl 1-[2-(4-methoxyphenoxy)propanoylamino]cyclohexane-1-carboxylate
CID 46515245
methyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate
CID 139798702
1-[[(3-amino-2-methyl-3-phenylpropanoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445799
(3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73348682

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride (CID 119701267) is methyl 1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride is COC(=O)C1(NC(=O)C(C)C(N)c2ccccc2)CCCCC1.Cl.
What is the InChIKey of methyl 1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is ISXUOXOIFFDMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.ClH/c1-13(15(19)14-9-5-3-6-10-14)16(21)20-18(17(22)23-2)11-7-4-8-12-18;/h3,5-6,9-10,13,15H,4,7-8,11-12,19H2,1-2H3,(H,20,21);1H.
What are the key properties of methyl 1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride?
methyl 1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 354.88 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 119701267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).