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

C19H28ClNO3 — CID 69408420

IUPAC(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
SMILESCC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1.Cl
InChIInChI=1S/C19H27NO3.ClH/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;/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23);1H/t15?,16?,17-;/m1./s1
InChIKeyZUDDGKNPGJOZMB-UKCDPNGZSA-N
MW353.89 g/mol
LogP3.68
Rot. Bonds6

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

(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride (PubChem CID 69408420) has the molecular formula C19H28ClNO3 and a molecular weight of 353.89 g/mol. Its IUPAC name is (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
PubChem CID69408420
Molecular FormulaC19H28ClNO3
Molecular Weight353.89 g/mol
Exact Mass353.18
IUPAC Name(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
SMILESCC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1.Cl
InChIInChI=1S/C19H27NO3.ClH/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;/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23);1H/t15?,16?,17-;/m1./s1
InChIKeyZUDDGKNPGJOZMB-UKCDPNGZSA-N
XLogP3.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 68836892
(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,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
(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
(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
(2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 14233114
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 (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride?
The IUPAC name of (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride (CID 69408420) is (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride.
What is the SMILES notation for (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride?
The canonical SMILES for (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride is CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1.Cl.
What is the InChIKey of (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride?
The InChIKey is ZUDDGKNPGJOZMB-UKCDPNGZSA-N. The full InChI is InChI=1S/C19H27NO3.ClH/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;/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23);1H/t15?,16?,17-;/m1./s1.
What are the key properties of (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride?
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride is sourced from PubChem (CID 69408420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).