(2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid

C20H29NO3 — CID 142848800

IUPAC(2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid
SMILESCC(C)C1CCC(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C20H29NO3/c1-14(2)16-9-11-17(12-10-16)19(22)21-18(20(23)24)13-8-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13H2,1-2H3,(H,21,22)(H,23,24)/t16?,17?,18-/m0/s1
InChIKeyXMXRDOTZZWNKEN-ABHNRTSZSA-N
MW331.46 g/mol
LogP3.65
Rot. Bonds7

About (2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid

(2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid (PubChem CID 142848800) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid
PubChem CID142848800
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid
SMILESCC(C)C1CCC(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C20H29NO3/c1-14(2)16-9-11-17(12-10-16)19(22)21-18(20(23)24)13-8-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13H2,1-2H3,(H,21,22)(H,23,24)/t16?,17?,18-/m0/s1
InChIKeyXMXRDOTZZWNKEN-ABHNRTSZSA-N
XLogP3.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lisinopril
CID 5362119
Nateglinide
CID 5311309
Enalaprilat
CID 5462501
Ubenimex
CID 72172
N-Acetyl-L-phenylalanine
CID 74839
Sacubitril
CID 9811834
Sacubitrilat
CID 10430040
L-Phenylalanyl-L-phenylalanine
CID 6993090
L-Phenylalanyl-L-alanine
CID 5488196
N-((2R)-4-(Hydroxyamino)-1,4-dioxo-2-(phenylmethyl)butyl)-L-alanine
CID 123982
Afalanine
CID 2000
Sch 32615
CID 5486715

Frequently Asked Questions

What is the IUPAC name of (2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid?
The IUPAC name of (2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid (CID 142848800) is (2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid is CC(C)C1CCC(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)CC1.
What is the InChIKey of (2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid?
The InChIKey is XMXRDOTZZWNKEN-ABHNRTSZSA-N. The full InChI is InChI=1S/C20H29NO3/c1-14(2)16-9-11-17(12-10-16)19(22)21-18(20(23)24)13-8-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13H2,1-2H3,(H,21,22)(H,23,24)/t16?,17?,18-/m0/s1.
What are the key properties of (2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid?
(2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid has a molecular weight of 331.46 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid is sourced from PubChem (CID 142848800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).