3-[[[3-(4-chlorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid

C23H22ClN3O5 — CID 175005351

IUPAC3-[[[3-(4-chlorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid
SMILESCc1cn(C)c(=O)c(N(C(=O)NCCC(=O)O)c2cccc(-c3ccc(Cl)cc3)c2)c1O
InChIInChI=1S/C23H22ClN3O5/c1-14-13-26(2)22(31)20(21(14)30)27(23(32)25-11-10-19(28)29)18-5-3-4-16(12-18)15-6-8-17(24)9-7-15/h3-9,12-13,30H,10-11H2,1-2H3,(H,25,32)(H,28,29)
InChIKeyBRTRTROTMIHKTC-UHFFFAOYSA-N
MW455.90 g/mol
LogP4.04
Rot. Bonds6

About 3-[[[3-(4-chlorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid

3-[[[3-(4-chlorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid (PubChem CID 175005351) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is 3-[[[3-(4-chlorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[[3-(4-chlorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid
PubChem CID175005351
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name3-[[[3-(4-chlorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid
SMILESCc1cn(C)c(=O)c(N(C(=O)NCCC(=O)O)c2cccc(-c3ccc(Cl)cc3)c2)c1O
InChIInChI=1S/C23H22ClN3O5/c1-14-13-26(2)22(31)20(21(14)30)27(23(32)25-11-10-19(28)29)18-5-3-4-16(12-18)15-6-8-17(24)9-7-15/h3-9,12-13,30H,10-11H2,1-2H3,(H,25,32)(H,28,29)
InChIKeyBRTRTROTMIHKTC-UHFFFAOYSA-N
XLogP4.04
TPSA111.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(4-chlorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[[3-(4-chlorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid (CID 175005351) is 3-[[[3-(4-chlorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[[3-(4-chlorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[[3-(4-chlorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid is Cc1cn(C)c(=O)c(N(C(=O)NCCC(=O)O)c2cccc(-c3ccc(Cl)cc3)c2)c1O.
What is the InChIKey of 3-[[[3-(4-chlorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid?
The InChIKey is BRTRTROTMIHKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-14-13-26(2)22(31)20(21(14)30)27(23(32)25-11-10-19(28)29)18-5-3-4-16(12-18)15-6-8-17(24)9-7-15/h3-9,12-13,30H,10-11H2,1-2H3,(H,25,32)(H,28,29).
What are the key properties of 3-[[[3-(4-chlorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid?
3-[[[3-(4-chlorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid has a molecular weight of 455.90 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(4-chlorophenyl)phenyl]-(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 175005351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).