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

C22H18ClF2N3O5 — CID 66768248

IUPAC(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,5-difluorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Nc1c(O)ccn(Cc2ccccc2Cl)c1=O)c1cc(F)cc(F)c1
InChIInChI=1S/C22H18ClF2N3O5/c23-16-4-2-1-3-12(16)11-28-6-5-18(29)20(21(28)32)27-22(33)26-17(10-19(30)31)13-7-14(24)9-15(25)8-13/h1-9,17,29H,10-11H2,(H,30,31)(H2,26,27,33)/t17-/m0/s1
InChIKeyMTQYSVXOFCLGAG-KRWDZBQOSA-N
MW477.85 g/mol
LogP3.87
Rot. Bonds7

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

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,5-difluorophenyl)propanoic acid (PubChem CID 66768248) has the molecular formula C22H18ClF2N3O5 and a molecular weight of 477.85 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,5-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,5-difluorophenyl)propanoic acid
PubChem CID66768248
Molecular FormulaC22H18ClF2N3O5
Molecular Weight477.85 g/mol
Exact Mass477.09
IUPAC Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,5-difluorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Nc1c(O)ccn(Cc2ccccc2Cl)c1=O)c1cc(F)cc(F)c1
InChIInChI=1S/C22H18ClF2N3O5/c23-16-4-2-1-3-12(16)11-28-6-5-18(29)20(21(28)32)27-22(33)26-17(10-19(30)31)13-7-14(24)9-15(25)8-13/h1-9,17,29H,10-11H2,(H,30,31)(H2,26,27,33)/t17-/m0/s1
InChIKeyMTQYSVXOFCLGAG-KRWDZBQOSA-N
XLogP3.87
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.85
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,5-difluorophenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,5-difluorophenyl)propanoic acid (CID 66768248) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,5-difluorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,5-difluorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,5-difluorophenyl)propanoic acid is O=C(O)C[C@H](NC(=O)Nc1c(O)ccn(Cc2ccccc2Cl)c1=O)c1cc(F)cc(F)c1.
What is the InChIKey of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,5-difluorophenyl)propanoic acid?
The InChIKey is MTQYSVXOFCLGAG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18ClF2N3O5/c23-16-4-2-1-3-12(16)11-28-6-5-18(29)20(21(28)32)27-22(33)26-17(10-19(30)31)13-7-14(24)9-15(25)8-13/h1-9,17,29H,10-11H2,(H,30,31)(H2,26,27,33)/t17-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,5-difluorophenyl)propanoic acid?
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,5-difluorophenyl)propanoic acid has a molecular weight of 477.85 g/mol, XLogP of 3.87, 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-2-oxo-3-pyridinyl]carbamoylamino]-3-(3,5-difluorophenyl)propanoic acid is sourced from PubChem (CID 66768248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).