(2S)-2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid

C22H17F4N3O5 — CID 24797749

IUPAC(2S)-2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid
SMILESNc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCC[C@H](N)C(=O)O)cc1F
InChIInChI=1S/C22H17F4N3O5/c23-10-1-2-12(14(24)7-10)20(31)13-3-4-18(30)29(21(13)28)19-15(25)8-11(9-16(19)26)34-6-5-17(27)22(32)33/h1-4,7-9,17H,5-6,27-28H2,(H,32,33)/t17-/m0/s1
InChIKeyYCGKOKAQFSRWOD-KRWDZBQOSA-N
MW479.39 g/mol
LogP2.39
Rot. Bonds8

About (2S)-2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid

(2S)-2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid (PubChem CID 24797749) has the molecular formula C22H17F4N3O5 and a molecular weight of 479.39 g/mol. Its IUPAC name is (2S)-2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid
PubChem CID24797749
Molecular FormulaC22H17F4N3O5
Molecular Weight479.39 g/mol
Exact Mass479.11
IUPAC Name(2S)-2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid
SMILESNc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCC[C@H](N)C(=O)O)cc1F
InChIInChI=1S/C22H17F4N3O5/c23-10-1-2-12(14(24)7-10)20(31)13-3-4-18(30)29(21(13)28)19-15(25)8-11(9-16(19)26)34-6-5-17(27)22(32)33/h1-4,7-9,17H,5-6,27-28H2,(H,32,33)/t17-/m0/s1
InChIKeyYCGKOKAQFSRWOD-KRWDZBQOSA-N
XLogP2.39
TPSA137.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid
CID 68927832
2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-methylpropanoic acid
CID 66922904
cyclopentyl (2S)-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]-2-methylpentanoate
CID 71159889
4-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propyl]piperazine-2-carboxylic acid
CID 91213123
[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino] 2-phenylacetate
CID 122603410
4-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]-1-cyclopentyloxycarbonylpiperazine-2-carboxylic acid
CID 68930113
cyclopentyl (2R)-2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-phenylacetate
CID 24798168
2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethyl acetate
CID 58138996
(2S)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-2-(4-fluorophenyl)acetic acid
CID 42606686
6-amino-1-[2,6-difluoro-4-[3-[[(3S)-2-hydroxy-5-methylhex-1-en-3-yl]amino]propoxy]phenyl]-5-[1-(2,4-difluorophenyl)ethenyl]pyridin-2-one
CID 89322928
2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 74818755
tert-butyl (2R)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-4-methylpentanoate
CID 42605871

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid (CID 24797749) is (2S)-2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid is Nc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCC[C@H](N)C(=O)O)cc1F.
What is the InChIKey of (2S)-2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid?
The InChIKey is YCGKOKAQFSRWOD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H17F4N3O5/c23-10-1-2-12(14(24)7-10)20(31)13-3-4-18(30)29(21(13)28)19-15(25)8-11(9-16(19)26)34-6-5-17(27)22(32)33/h1-4,7-9,17H,5-6,27-28H2,(H,32,33)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid?
(2S)-2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid has a molecular weight of 479.39 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]butanoic acid is sourced from PubChem (CID 24797749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).