4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid

C21H23N3O3 — CID 122027296

IUPAC4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
SMILESCN(Cc1ccc(C#N)cc1)C(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C21H23N3O3/c1-24(15-18-9-7-17(14-22)8-10-18)21(27)23-19(11-12-20(25)26)13-16-5-3-2-4-6-16/h2-10,19H,11-13,15H2,1H3,(H,23,27)(H,25,26)
InChIKeyPXVXJDQLYODTQN-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.18
Rot. Bonds8

About 4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid

4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid (PubChem CID 122027296) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
PubChem CID122027296
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
SMILESCN(Cc1ccc(C#N)cc1)C(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C21H23N3O3/c1-24(15-18-9-7-17(14-22)8-10-18)21(27)23-19(11-12-20(25)26)13-16-5-3-2-4-6-16/h2-10,19H,11-13,15H2,1H3,(H,23,27)(H,25,26)
InChIKeyPXVXJDQLYODTQN-UHFFFAOYSA-N
XLogP3.18
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic 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

4-[[[3-(dimethylamino)phenyl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027640
4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027344
4-[[[(2R)-2-hydroxypropyl]-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027582
4-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027340
4-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122028421
(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid
CID 23519941
4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027271
4-[[methyl(pent-4-enyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122028340
4-[[2-hydroxyethyl-[(4-methylphenyl)methyl]carbamoyl]amino]-5-phenylpentanoic acid
CID 122028172
4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027679
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027367

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid (CID 122027296) is 4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid is CN(Cc1ccc(C#N)cc1)C(=O)NC(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid?
The InChIKey is PXVXJDQLYODTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-24(15-18-9-7-17(14-22)8-10-18)21(27)23-19(11-12-20(25)26)13-16-5-3-2-4-6-16/h2-10,19H,11-13,15H2,1H3,(H,23,27)(H,25,26).
What are the key properties of 4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid?
4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid has a molecular weight of 365.43 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 122027296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).