ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid

C21H33NO4 — CID 68836892

IUPACethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1.CCO
InChIInChI=1S/C19H27NO3.C2H6O/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14;1-2-3/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23);3H,2H2,1H3/t15?,16?,17-;/m1./s1
InChIKeyQYDNGHZILUTZLM-UKCDPNGZSA-N
MW363.50 g/mol
LogP3.26
Rot. Bonds6

About ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid

ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid (PubChem CID 68836892) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Nameethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
PubChem CID68836892
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Nameethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1.CCO
InChIInChI=1S/C19H27NO3.C2H6O/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14;1-2-3/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23);3H,2H2,1H3/t15?,16?,17-;/m1./s1
InChIKeyQYDNGHZILUTZLM-UKCDPNGZSA-N
XLogP3.26
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 10311467
(2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid
CID 142848800
N-[(2S)-1-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 59422599
(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
[(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 10139735
(2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 14233114
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
(2R)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]-3-(2,3,5,6-tetradeuterio-4-methylphenyl)propanoic acid
CID 59330558
2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid
CID 4839496
N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 71829698

Frequently Asked Questions

What is the IUPAC name of ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The IUPAC name of ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid (CID 68836892) is ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid.
What is the SMILES notation for ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The canonical SMILES for ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid is CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1.CCO.
What is the InChIKey of ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The InChIKey is QYDNGHZILUTZLM-UKCDPNGZSA-N. The full InChI is InChI=1S/C19H27NO3.C2H6O/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14;1-2-3/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23);3H,2H2,1H3/t15?,16?,17-;/m1./s1.
What are the key properties of ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid has a molecular weight of 363.50 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 68836892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).