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

C23H21Cl2N3O5 — CID 66768821

IUPAC(3S)-3-[[1-[(3,4-dichlorophenyl)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)c(Cl)c3)c2=O)cc1
InChIInChI=1S/C23H21Cl2N3O5/c1-13-2-5-15(6-3-13)18(11-20(30)31)26-23(33)27-21-19(29)8-9-28(22(21)32)12-14-4-7-16(24)17(25)10-14/h2-10,18,29H,11-12H2,1H3,(H,30,31)(H2,26,27,33)/t18-/m0/s1
InChIKeyDZOAMJUMIUSNJW-SFHVURJKSA-N
MW490.34 g/mol
LogP4.55
Rot. Bonds7

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

(3S)-3-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid (PubChem CID 66768821) has the molecular formula C23H21Cl2N3O5 and a molecular weight of 490.34 g/mol. Its IUPAC name is (3S)-3-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
PubChem CID66768821
Molecular FormulaC23H21Cl2N3O5
Molecular Weight490.34 g/mol
Exact Mass489.09
IUPAC Name(3S)-3-[[1-[(3,4-dichlorophenyl)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)c(Cl)c3)c2=O)cc1
InChIInChI=1S/C23H21Cl2N3O5/c1-13-2-5-15(6-3-13)18(11-20(30)31)26-23(33)27-21-19(29)8-9-28(22(21)32)12-14-4-7-16(24)17(25)10-14/h2-10,18,29H,11-12H2,1H3,(H,30,31)(H2,26,27,33)/t18-/m0/s1
InChIKeyDZOAMJUMIUSNJW-SFHVURJKSA-N
XLogP4.55
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768346
(3S)-3-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768803
3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,4-dichlorophenyl)propanoic acid
CID 54703641
(3S)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768435
3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 10206153
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 57132629
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-methoxyphenyl)propanoic acid
CID 57318985
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
3-[3-(aminomethyl)phenyl]-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid
CID 150441552
3-[4-(aminomethyl)phenyl]-3-[[1-[(2-chlorophenyl)methyl]-4-ethyl-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid
CID 151938683
3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(furan-2-yl)propanoic acid
CID 54703665

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid (CID 66768821) is (3S)-3-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(3,4-dichlorophenyl)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)c(Cl)c3)c2=O)cc1.
What is the InChIKey of (3S)-3-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is DZOAMJUMIUSNJW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21Cl2N3O5/c1-13-2-5-15(6-3-13)18(11-20(30)31)26-23(33)27-21-19(29)8-9-28(22(21)32)12-14-4-7-16(24)17(25)10-14/h2-10,18,29H,11-12H2,1H3,(H,30,31)(H2,26,27,33)/t18-/m0/s1.
What are the key properties of (3S)-3-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
(3S)-3-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 490.34 g/mol, XLogP of 4.55, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 66768821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).