(3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C22H21F4N3O7 — CID 87113494

IUPAC(3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(C)=O)c1=O
InChIInChI=1S/C22H21F4N3O7/c1-3-15(29-6-4-5-13(22(29)35)27-10(2)30)21(34)28-14(8-17(32)33)16(31)9-36-20-18(25)11(23)7-12(24)19(20)26/h4-7,14-15H,3,8-9H2,1-2H3,(H,27,30)(H,28,34)(H,32,33)/t14-,15?/m0/s1
InChIKeyNFDZDBDMIZFDES-MLCCFXAWSA-N
MW515.42 g/mol
LogP1.92
Rot. Bonds11

About (3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 87113494) has the molecular formula C22H21F4N3O7 and a molecular weight of 515.42 g/mol. Its IUPAC name is (3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID87113494
Molecular FormulaC22H21F4N3O7
Molecular Weight515.42 g/mol
Exact Mass515.13
IUPAC Name(3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(C)=O)c1=O
InChIInChI=1S/C22H21F4N3O7/c1-3-15(29-6-4-5-13(22(29)35)27-10(2)30)21(34)28-14(8-17(32)33)16(31)9-36-20-18(25)11(23)7-12(24)19(20)26/h4-7,14-15H,3,8-9H2,1-2H3,(H,27,30)(H,28,34)(H,32,33)/t14-,15?/m0/s1
InChIKeyNFDZDBDMIZFDES-MLCCFXAWSA-N
XLogP1.92
TPSA143.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.42
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 87113494) is (3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(C)=O)c1=O.
What is the InChIKey of (3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is NFDZDBDMIZFDES-MLCCFXAWSA-N. The full InChI is InChI=1S/C22H21F4N3O7/c1-3-15(29-6-4-5-13(22(29)35)27-10(2)30)21(34)28-14(8-17(32)33)16(31)9-36-20-18(25)11(23)7-12(24)19(20)26/h4-7,14-15H,3,8-9H2,1-2H3,(H,27,30)(H,28,34)(H,32,33)/t14-,15?/m0/s1.
What are the key properties of (3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 515.42 g/mol, XLogP of 1.92, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 87113494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).