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

C23H19F4N3O5 — CID 24797670

IUPAC(2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoic acid
SMILESNc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCCC[C@H](N)C(=O)O)cc1F
InChIInChI=1S/C23H19F4N3O5/c24-11-3-4-13(15(25)8-11)21(32)14-5-6-19(31)30(22(14)29)20-16(26)9-12(10-17(20)27)35-7-1-2-18(28)23(33)34/h3-6,8-10,18H,1-2,7,28-29H2,(H,33,34)/t18-/m0/s1
InChIKeyUCPHXEICZYDTQO-SFHVURJKSA-N
MW493.41 g/mol
LogP2.78
Rot. Bonds9

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

(2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoic acid (PubChem CID 24797670) has the molecular formula C23H19F4N3O5 and a molecular weight of 493.41 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoic acid
PubChem CID24797670
Molecular FormulaC23H19F4N3O5
Molecular Weight493.41 g/mol
Exact Mass493.13
IUPAC Name(2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoic acid
SMILESNc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCCC[C@H](N)C(=O)O)cc1F
InChIInChI=1S/C23H19F4N3O5/c24-11-3-4-13(15(25)8-11)21(32)14-5-6-19(31)30(22(14)29)20-16(26)9-12(10-17(20)27)35-7-1-2-18(28)23(33)34/h3-6,8-10,18H,1-2,7,28-29H2,(H,33,34)/t18-/m0/s1
InChIKeyUCPHXEICZYDTQO-SFHVURJKSA-N
XLogP2.78
TPSA137.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoic acid?
The IUPAC name of (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoic acid (CID 24797670) is (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoic acid is Nc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCCC[C@H](N)C(=O)O)cc1F.
What is the InChIKey of (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoic acid?
The InChIKey is UCPHXEICZYDTQO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H19F4N3O5/c24-11-3-4-13(15(25)8-11)21(32)14-5-6-19(31)30(22(14)29)20-16(26)9-12(10-17(20)27)35-7-1-2-18(28)23(33)34/h3-6,8-10,18H,1-2,7,28-29H2,(H,33,34)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoic acid?
(2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoic acid has a molecular weight of 493.41 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoic acid is sourced from PubChem (CID 24797670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).