(3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoic acid

C22H20F4N2O6S — CID 138617074

IUPAC(3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccs2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H20F4N2O6S/c23-12-8-13(24)19(26)20(18(12)25)34-10-15(29)14(9-17(30)31)27-21(32)11-3-5-28(6-4-11)22(33)16-2-1-7-35-16/h1-2,7-8,11,14H,3-6,9-10H2,(H,27,32)(H,30,31)/t14-/m0/s1
InChIKeyADGRFSOIHMCWGN-AWEZNQCLSA-N
MW516.47 g/mol
LogP2.76
Rot. Bonds9

About (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoic acid

(3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoic acid (PubChem CID 138617074) has the molecular formula C22H20F4N2O6S and a molecular weight of 516.47 g/mol. Its IUPAC name is (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoic acid
PubChem CID138617074
Molecular FormulaC22H20F4N2O6S
Molecular Weight516.47 g/mol
Exact Mass516.10
IUPAC Name(3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccs2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H20F4N2O6S/c23-12-8-13(24)19(26)20(18(12)25)34-10-15(29)14(9-17(30)31)27-21(32)11-3-5-28(6-4-11)22(33)16-2-1-7-35-16/h1-2,7-8,11,14H,3-6,9-10H2,(H,27,32)(H,30,31)/t14-/m0/s1
InChIKeyADGRFSOIHMCWGN-AWEZNQCLSA-N
XLogP2.76
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoic acid?
The IUPAC name of (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoic acid (CID 138617074) is (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoic acid is O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cccs2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoic acid?
The InChIKey is ADGRFSOIHMCWGN-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20F4N2O6S/c23-12-8-13(24)19(26)20(18(12)25)34-10-15(29)14(9-17(30)31)27-21(32)11-3-5-28(6-4-11)22(33)16-2-1-7-35-16/h1-2,7-8,11,14H,3-6,9-10H2,(H,27,32)(H,30,31)/t14-/m0/s1.
What are the key properties of (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoic acid?
(3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoic acid has a molecular weight of 516.47 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 138617074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).