(3S)-3-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid

C23H22ClN3O5 — CID 66768346

IUPAC(3S)-3-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)NC(=O)Nc2c(O)ccn(Cc3ccc(Cl)cc3)c2=O)cc1
InChIInChI=1S/C23H22ClN3O5/c1-14-2-6-16(7-3-14)18(12-20(29)30)25-23(32)26-21-19(28)10-11-27(22(21)31)13-15-4-8-17(24)9-5-15/h2-11,18,28H,12-13H2,1H3,(H,29,30)(H2,25,26,32)/t18-/m0/s1
InChIKeyIUXRXXOVPXHPAB-SFHVURJKSA-N
MW455.90 g/mol
LogP3.90
Rot. Bonds7

About (3S)-3-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid

(3S)-3-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid (PubChem CID 66768346) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is (3S)-3-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
PubChem CID66768346
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name(3S)-3-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)NC(=O)Nc2c(O)ccn(Cc3ccc(Cl)cc3)c2=O)cc1
InChIInChI=1S/C23H22ClN3O5/c1-14-2-6-16(7-3-14)18(12-20(29)30)25-23(32)26-21-19(28)10-11-27(22(21)31)13-15-4-8-17(24)9-5-15/h2-11,18,28H,12-13H2,1H3,(H,29,30)(H2,25,26,32)/t18-/m0/s1
InChIKeyIUXRXXOVPXHPAB-SFHVURJKSA-N
XLogP3.90
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768821
(3S)-3-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768803
(3S)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768435
3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid
CID 54703641
3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 10206153
3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(4-methylphenyl)methyl]phenyl]propanoic acid
CID 135367434
(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-(propylsulfonylamino)-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768877
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 57132629
1-[1-[(2,4-dichlorophenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]-3-[(1S)-1-(4-methylphenyl)propyl]urea
CID 150767864
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methoxyphenyl)propanoic acid
CID 57318985
(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[4-(2-methylphenyl)phenyl]propanoic acid
CID 135366500
3-[4-(aminomethyl)phenyl]-3-[[1-[(2-chlorophenyl)methyl]-4-ethyl-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid
CID 151938683

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid (CID 66768346) is (3S)-3-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid is Cc1ccc([C@H](CC(=O)O)NC(=O)Nc2c(O)ccn(Cc3ccc(Cl)cc3)c2=O)cc1.
What is the InChIKey of (3S)-3-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is IUXRXXOVPXHPAB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-14-2-6-16(7-3-14)18(12-20(29)30)25-23(32)26-21-19(28)10-11-27(22(21)31)13-15-4-8-17(24)9-5-15/h2-11,18,28H,12-13H2,1H3,(H,29,30)(H2,25,26,32)/t18-/m0/s1.
What are the key properties of (3S)-3-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
(3S)-3-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 455.90 g/mol, XLogP of 3.90, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 66768346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).