(2R)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]-3-(2,3,5,6-tetradeuterio-4-methylphenyl)propanoic acid

C20H29NO3 — CID 59330558

IUPAC(2R)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]-3-(2,3,5,6-tetradeuterio-4-methylphenyl)propanoic acid
SMILES[2H]c1c([2H])c(C[C@@H](NC(=O)C2CCC(C(C)C)CC2)C(=O)O)c([2H])c([2H])c1C
InChIInChI=1S/C20H29NO3/c1-13(2)16-8-10-17(11-9-16)19(22)21-18(20(23)24)12-15-6-4-14(3)5-7-15/h4-7,13,16-18H,8-12H2,1-3H3,(H,21,22)(H,23,24)/t16?,17?,18-/m1/s1/i4D,5D,6D,7D
InChIKeyFGRQZYOZCKIAOS-CKJJZCLGSA-N
MW335.48 g/mol
LogP3.57
Rot. Bonds6

About (2R)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]-3-(2,3,5,6-tetradeuterio-4-methylphenyl)propanoic acid

(2R)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]-3-(2,3,5,6-tetradeuterio-4-methylphenyl)propanoic acid (PubChem CID 59330558) has the molecular formula C20H29NO3 and a molecular weight of 335.48 g/mol. Its IUPAC name is (2R)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]-3-(2,3,5,6-tetradeuterio-4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]-3-(2,3,5,6-tetradeuterio-4-methylphenyl)propanoic acid
PubChem CID59330558
Molecular FormulaC20H29NO3
Molecular Weight335.48 g/mol
Exact Mass335.24
IUPAC Name(2R)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]-3-(2,3,5,6-tetradeuterio-4-methylphenyl)propanoic acid
SMILES[2H]c1c([2H])c(C[C@@H](NC(=O)C2CCC(C(C)C)CC2)C(=O)O)c([2H])c([2H])c1C
InChIInChI=1S/C20H29NO3/c1-13(2)16-8-10-17(11-9-16)19(22)21-18(20(23)24)12-15-6-4-14(3)5-7-15/h4-7,13,16-18H,8-12H2,1-3H3,(H,21,22)(H,23,24)/t16?,17?,18-/m1/s1/i4D,5D,6D,7D
InChIKeyFGRQZYOZCKIAOS-CKJJZCLGSA-N
XLogP3.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]-3-(2,3,5,6-tetradeuterio-4-methylphenyl)propanoic acid with MolForge

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Related Compounds

(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
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
(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
N-[(2S)-1-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 59422599
[(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 10139735
(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
2,3,3-trideuterio-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 89062607
N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 71829698
2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid
CID 4839496
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]-3-(2,3,5,6-tetradeuterio-4-methylphenyl)propanoic acid?
The IUPAC name of (2R)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]-3-(2,3,5,6-tetradeuterio-4-methylphenyl)propanoic acid (CID 59330558) is (2R)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]-3-(2,3,5,6-tetradeuterio-4-methylphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]-3-(2,3,5,6-tetradeuterio-4-methylphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]-3-(2,3,5,6-tetradeuterio-4-methylphenyl)propanoic acid is [2H]c1c([2H])c(C[C@@H](NC(=O)C2CCC(C(C)C)CC2)C(=O)O)c([2H])c([2H])c1C.
What is the InChIKey of (2R)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]-3-(2,3,5,6-tetradeuterio-4-methylphenyl)propanoic acid?
The InChIKey is FGRQZYOZCKIAOS-CKJJZCLGSA-N. The full InChI is InChI=1S/C20H29NO3/c1-13(2)16-8-10-17(11-9-16)19(22)21-18(20(23)24)12-15-6-4-14(3)5-7-15/h4-7,13,16-18H,8-12H2,1-3H3,(H,21,22)(H,23,24)/t16?,17?,18-/m1/s1/i4D,5D,6D,7D.
What are the key properties of (2R)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]-3-(2,3,5,6-tetradeuterio-4-methylphenyl)propanoic acid?
(2R)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]-3-(2,3,5,6-tetradeuterio-4-methylphenyl)propanoic acid has a molecular weight of 335.48 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]-3-(2,3,5,6-tetradeuterio-4-methylphenyl)propanoic acid is sourced from PubChem (CID 59330558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).