(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(2-fluorophenyl)propanoic acid

C23H21ClFN3O5 — CID 66768895

IUPAC(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(2-fluorophenyl)propanoic acid
SMILESCc1cn(Cc2ccccc2Cl)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2ccccc2F)c1O
InChIInChI=1S/C23H21ClFN3O5/c1-13-11-28(12-14-6-2-4-8-16(14)24)22(32)20(21(13)31)27-23(33)26-18(10-19(29)30)15-7-3-5-9-17(15)25/h2-9,11,18,31H,10,12H2,1H3,(H,29,30)(H2,26,27,33)/t18-/m0/s1
InChIKeyPQXFKFRWDXUGEL-SFHVURJKSA-N
MW473.89 g/mol
LogP4.04
Rot. Bonds7

About (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(2-fluorophenyl)propanoic acid

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(2-fluorophenyl)propanoic acid (PubChem CID 66768895) has the molecular formula C23H21ClFN3O5 and a molecular weight of 473.89 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(2-fluorophenyl)propanoic acid
PubChem CID66768895
Molecular FormulaC23H21ClFN3O5
Molecular Weight473.89 g/mol
Exact Mass473.12
IUPAC Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(2-fluorophenyl)propanoic acid
SMILESCc1cn(Cc2ccccc2Cl)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2ccccc2F)c1O
InChIInChI=1S/C23H21ClFN3O5/c1-13-11-28(12-14-6-2-4-8-16(14)24)22(32)20(21(13)31)27-23(33)26-18(10-19(29)30)15-7-3-5-9-17(15)25/h2-9,11,18,31H,10,12H2,1H3,(H,29,30)(H2,26,27,33)/t18-/m0/s1
InChIKeyPQXFKFRWDXUGEL-SFHVURJKSA-N
XLogP4.04
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.89
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(5-methylfuran-2-yl)propanoic acid
CID 54703631
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-ethylphenyl)propanoic acid
CID 66768882
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxyphenyl)propanoic acid
CID 66768116
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(diethylamino)phenyl]propanoic acid
CID 54710567
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid
CID 66768742
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-5-propyl-3-pyridinyl]carbamoylamino]-3-(3,4-diethoxyphenyl)propanoic acid
CID 66768040
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768101
3-[3-[(2-chlorophenyl)methyl]phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
CID 135367350
3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(furan-2-yl)propanoic acid
CID 54703665
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
(3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(2-methyl-3-phenylphenyl)propanoic acid
CID 135365889

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(2-fluorophenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(2-fluorophenyl)propanoic acid (CID 66768895) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(2-fluorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(2-fluorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(2-fluorophenyl)propanoic acid is Cc1cn(Cc2ccccc2Cl)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2ccccc2F)c1O.
What is the InChIKey of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(2-fluorophenyl)propanoic acid?
The InChIKey is PQXFKFRWDXUGEL-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21ClFN3O5/c1-13-11-28(12-14-6-2-4-8-16(14)24)22(32)20(21(13)31)27-23(33)26-18(10-19(29)30)15-7-3-5-9-17(15)25/h2-9,11,18,31H,10,12H2,1H3,(H,29,30)(H2,26,27,33)/t18-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(2-fluorophenyl)propanoic acid?
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(2-fluorophenyl)propanoic acid has a molecular weight of 473.89 g/mol, XLogP of 4.04, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(2-fluorophenyl)propanoic acid is sourced from PubChem (CID 66768895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).