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

C23H21F2N3O5 — CID 135366498

IUPAC(3S)-3-[3-(2,5-difluorophenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCc1cn(C)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(-c3cc(F)ccc3F)c2)c1O
InChIInChI=1S/C23H21F2N3O5/c1-12-11-28(2)22(32)20(21(12)31)27-23(33)26-18(10-19(29)30)14-5-3-4-13(8-14)16-9-15(24)6-7-17(16)25/h3-9,11,18,31H,10H2,1-2H3,(H,29,30)(H2,26,27,33)/t18-/m0/s1
InChIKeyFSHRVGNBIACANN-SFHVURJKSA-N
MW457.43 g/mol
LogP3.68
Rot. Bonds6

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

(3S)-3-[3-(2,5-difluorophenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 135366498) has the molecular formula C23H21F2N3O5 and a molecular weight of 457.43 g/mol. Its IUPAC name is (3S)-3-[3-(2,5-difluorophenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(2,5-difluorophenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
PubChem CID135366498
Molecular FormulaC23H21F2N3O5
Molecular Weight457.43 g/mol
Exact Mass457.14
IUPAC Name(3S)-3-[3-(2,5-difluorophenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
SMILESCc1cn(C)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(-c3cc(F)ccc3F)c2)c1O
InChIInChI=1S/C23H21F2N3O5/c1-12-11-28(2)22(32)20(21(12)31)27-23(33)26-18(10-19(29)30)14-5-3-4-13(8-14)16-9-15(24)6-7-17(16)25/h3-9,11,18,31H,10H2,1-2H3,(H,29,30)(H2,26,27,33)/t18-/m0/s1
InChIKeyFSHRVGNBIACANN-SFHVURJKSA-N
XLogP3.68
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2,5-difluorophenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of (3S)-3-[3-(2,5-difluorophenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 135366498) is (3S)-3-[3-(2,5-difluorophenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-[3-(2,5-difluorophenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for (3S)-3-[3-(2,5-difluorophenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is Cc1cn(C)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(-c3cc(F)ccc3F)c2)c1O.
What is the InChIKey of (3S)-3-[3-(2,5-difluorophenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is FSHRVGNBIACANN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21F2N3O5/c1-12-11-28(2)22(32)20(21(12)31)27-23(33)26-18(10-19(29)30)14-5-3-4-13(8-14)16-9-15(24)6-7-17(16)25/h3-9,11,18,31H,10H2,1-2H3,(H,29,30)(H2,26,27,33)/t18-/m0/s1.
What are the key properties of (3S)-3-[3-(2,5-difluorophenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
(3S)-3-[3-(2,5-difluorophenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 457.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(2,5-difluorophenyl)phenyl]-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 135366498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).