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

C19H27NO3 — CID 4443

IUPAC3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1
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)
InChIKeyOELFLUMRDSZNSF-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.26
Rot. Bonds6

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

3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid (PubChem CID 4443) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
PubChem CID4443
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1
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)
InChIKeyOELFLUMRDSZNSF-UHFFFAOYSA-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 ≤ 500317.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Ubenimex
CID 72172
N-Acetyl-L-phenylalanine
CID 74839
Nateglinide
CID 5311309
L-Phenylalanyl-L-alanine
CID 5488196
Sacubitril
CID 9811834
Sacubitrilat
CID 10430040
L-Phenylalanyl-L-phenylalanine
CID 6993090
L-Arginyl-L-phenylalanine
CID 150964
L-alanyl-L-phenylalanine
CID 96814
Val-Phe
CID 6993120
N-((2R)-4-(Hydroxyamino)-1,4-dioxo-2-(phenylmethyl)butyl)-L-alanine
CID 123982
Afalanine
CID 2000

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid (CID 4443) is 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid is CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1.
What is the InChIKey of 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The InChIKey is OELFLUMRDSZNSF-UHFFFAOYSA-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).
What are the key properties of 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid has a molecular weight of 317.43 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 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 4443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).