4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid

C20H23ClN2O3 — CID 122027344

IUPAC4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
SMILESCN(Cc1cccc(Cl)c1)C(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C20H23ClN2O3/c1-23(14-16-8-5-9-17(21)12-16)20(26)22-18(10-11-19(24)25)13-15-6-3-2-4-7-15/h2-9,12,18H,10-11,13-14H2,1H3,(H,22,26)(H,24,25)
InChIKeyLDPVHXUNVFDYJU-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.96
Rot. Bonds8

About 4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid

4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid (PubChem CID 122027344) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is 4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
PubChem CID122027344
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
SMILESCN(Cc1cccc(Cl)c1)C(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C20H23ClN2O3/c1-23(14-16-8-5-9-17(21)12-16)20(26)22-18(10-11-19(24)25)13-15-6-3-2-4-7-15/h2-9,12,18H,10-11,13-14H2,1H3,(H,22,26)(H,24,25)
InChIKeyLDPVHXUNVFDYJU-UHFFFAOYSA-N
XLogP3.96
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[3-(dimethylamino)phenyl]methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027640
4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027296
4-[[[(2R)-2-hydroxypropyl]-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027582
4-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027340
4-[(3-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511853
4-[2-(3-chlorophenyl)propanoylamino]-5-phenylpentanoic acid
CID 120547125
2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 61417460
(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 61417413
4-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122028421
4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027271
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-[[methyl(pent-4-enyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122028340

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid (CID 122027344) is 4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid is CN(Cc1cccc(Cl)c1)C(=O)NC(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid?
The InChIKey is LDPVHXUNVFDYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-23(14-16-8-5-9-17(21)12-16)20(26)22-18(10-11-19(24)25)13-15-6-3-2-4-7-15/h2-9,12,18H,10-11,13-14H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid?
4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid has a molecular weight of 374.87 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 122027344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).