2,3,3-trideuterio-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid

C19H27NO3 — CID 89062607

IUPAC2,3,3-trideuterio-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
SMILES[2H]C(NC(=O)C1CCC(C(C)C)CC1)(C(=O)O)C([2H])([2H])c1ccccc1
InChIInChI=1S/C19H27NO3/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)/i12D2,17D
InChIKeyOELFLUMRDSZNSF-PABLSKFYSA-N
MW320.45 g/mol
LogP3.26
Rot. Bonds6

About 2,3,3-trideuterio-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid

2,3,3-trideuterio-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid (PubChem CID 89062607) has the molecular formula C19H27NO3 and a molecular weight of 320.45 g/mol. Its IUPAC name is 2,3,3-trideuterio-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2,3,3-trideuterio-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
PubChem CID89062607
Molecular FormulaC19H27NO3
Molecular Weight320.45 g/mol
Exact Mass320.22
IUPAC Name2,3,3-trideuterio-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
SMILES[2H]C(NC(=O)C1CCC(C(C)C)CC1)(C(=O)O)C([2H])([2H])c1ccccc1
InChIInChI=1S/C19H27NO3/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)/i12D2,17D
InChIKeyOELFLUMRDSZNSF-PABLSKFYSA-N
XLogP3.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,3,3-trideuterio-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Ubenimex
CID 72172
Nateglinide
CID 5311309
N-Acetyl-L-phenylalanine
CID 74839
Sacubitril
CID 9811834
Sacubitrilat
CID 10430040
N-((2R)-4-(Hydroxyamino)-1,4-dioxo-2-(phenylmethyl)butyl)-L-alanine
CID 123982
L-Phenylalanyl-L-phenylalanine
CID 6993090
Afalanine
CID 2000
Sch 32615
CID 5486715
gamma-L-Glutamyl-L-phenylalanine
CID 111299
Leu-phe
CID 6992310
L-Phenylalanyl-L-alanine
CID 5488196

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trideuterio-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The IUPAC name of 2,3,3-trideuterio-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid (CID 89062607) is 2,3,3-trideuterio-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid.
What is the SMILES notation for 2,3,3-trideuterio-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The canonical SMILES for 2,3,3-trideuterio-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid is [2H]C(NC(=O)C1CCC(C(C)C)CC1)(C(=O)O)C([2H])([2H])c1ccccc1.
What is the InChIKey of 2,3,3-trideuterio-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The InChIKey is OELFLUMRDSZNSF-PABLSKFYSA-N. The full InChI is InChI=1S/C19H27NO3/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)/i12D2,17D.
What are the key properties of 2,3,3-trideuterio-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
2,3,3-trideuterio-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid has a molecular weight of 320.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trideuterio-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 89062607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).