[2-(2-aminopropanoylamino)-2-phenylethyl] 3-methylcyclohexane-1-carboxylate

C19H28N2O3 — CID 145335708

IUPAC[2-(2-aminopropanoylamino)-2-phenylethyl] 3-methylcyclohexane-1-carboxylate
SMILESCC1CCCC(C(=O)OCC(NC(=O)C(C)N)c2ccccc2)C1
InChIInChI=1S/C19H28N2O3/c1-13-7-6-10-16(11-13)19(23)24-12-17(21-18(22)14(2)20)15-8-4-3-5-9-15/h3-5,8-9,13-14,16-17H,6-7,10-12,20H2,1-2H3,(H,21,22)
InChIKeyYKFWHHDDQBFEND-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.56
Rot. Bonds6

About [2-(2-aminopropanoylamino)-2-phenylethyl] 3-methylcyclohexane-1-carboxylate

[2-(2-aminopropanoylamino)-2-phenylethyl] 3-methylcyclohexane-1-carboxylate (PubChem CID 145335708) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is [2-(2-aminopropanoylamino)-2-phenylethyl] 3-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-aminopropanoylamino)-2-phenylethyl] 3-methylcyclohexane-1-carboxylate
PubChem CID145335708
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name[2-(2-aminopropanoylamino)-2-phenylethyl] 3-methylcyclohexane-1-carboxylate
SMILESCC1CCCC(C(=O)OCC(NC(=O)C(C)N)c2ccccc2)C1
InChIInChI=1S/C19H28N2O3/c1-13-7-6-10-16(11-13)19(23)24-12-17(21-18(22)14(2)20)15-8-4-3-5-9-15/h3-5,8-9,13-14,16-17H,6-7,10-12,20H2,1-2H3,(H,21,22)
InChIKeyYKFWHHDDQBFEND-UHFFFAOYSA-N
XLogP2.56
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 129275677
2-amino-N-(2-hydroxy-1-phenylethyl)propanamide
CID 63183565
3-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 61159315
N-[(2S)-2-amino-2-phenylethyl]-3-methylcyclohexane-1-carboxamide
CID 129071865
(2R)-2-amino-N-(3-methyl-1-phenylbutyl)propanamide
CID 78972266
(3R)-3-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 129249183
(2R)-2-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]propanamide
CID 119323100
(2S)-2-amino-N-[(3-methylcyclohexyl)-(2-methylphenyl)methyl]propanamide;hydrochloride
CID 119323091
2-hydroxy-1-(3-methylcyclohexyl)-2-phenylethanone
CID 103458039
[(2S)-2-(2-aminopropanoylamino)-2-phenylethyl] pyridine-3-carboxylate
CID 146220095
(2R)-2-amino-N-(3-methylcyclohexyl)-2-phenylacetamide
CID 61156405
(2R)-2-amino-N-[(3-methylcyclohexyl)methyl]-2-phenylacetamide
CID 103795876

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminopropanoylamino)-2-phenylethyl] 3-methylcyclohexane-1-carboxylate?
The IUPAC name of [2-(2-aminopropanoylamino)-2-phenylethyl] 3-methylcyclohexane-1-carboxylate (CID 145335708) is [2-(2-aminopropanoylamino)-2-phenylethyl] 3-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-(2-aminopropanoylamino)-2-phenylethyl] 3-methylcyclohexane-1-carboxylate?
The canonical SMILES for [2-(2-aminopropanoylamino)-2-phenylethyl] 3-methylcyclohexane-1-carboxylate is CC1CCCC(C(=O)OCC(NC(=O)C(C)N)c2ccccc2)C1.
What is the InChIKey of [2-(2-aminopropanoylamino)-2-phenylethyl] 3-methylcyclohexane-1-carboxylate?
The InChIKey is YKFWHHDDQBFEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-13-7-6-10-16(11-13)19(23)24-12-17(21-18(22)14(2)20)15-8-4-3-5-9-15/h3-5,8-9,13-14,16-17H,6-7,10-12,20H2,1-2H3,(H,21,22).
What are the key properties of [2-(2-aminopropanoylamino)-2-phenylethyl] 3-methylcyclohexane-1-carboxylate?
[2-(2-aminopropanoylamino)-2-phenylethyl] 3-methylcyclohexane-1-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminopropanoylamino)-2-phenylethyl] 3-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 145335708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).