2-[(2-fluorophenyl)methyl]-1-[[(2S)-1-methoxy-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]amino]-1,4-dioxopentane-3-sulfonic acid

C25H25FN2O7S2 — CID 151552373

IUPAC2-[(2-fluorophenyl)methyl]-1-[[(2S)-1-methoxy-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]amino]-1,4-dioxopentane-3-sulfonic acid
SMILESCOC(=O)[C@H](Cc1ccc(-c2nccs2)cc1)NC(=O)C(Cc1ccccc1F)C(C(C)=O)S(=O)(=O)O
InChIInChI=1S/C25H25FN2O7S2/c1-15(29)22(37(32,33)34)19(14-18-5-3-4-6-20(18)26)23(30)28-21(25(31)35-2)13-16-7-9-17(10-8-16)24-27-11-12-36-24/h3-12,19,21-22H,13-14H2,1-2H3,(H,28,30)(H,32,33,34)/t19?,21-,22?/m0/s1
InChIKeyQATJIBWXSUHXGL-IRQNMHNUSA-N
MW548.61 g/mol
LogP2.85
Rot. Bonds11

About 2-[(2-fluorophenyl)methyl]-1-[[(2S)-1-methoxy-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]amino]-1,4-dioxopentane-3-sulfonic acid

2-[(2-fluorophenyl)methyl]-1-[[(2S)-1-methoxy-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]amino]-1,4-dioxopentane-3-sulfonic acid (PubChem CID 151552373) has the molecular formula C25H25FN2O7S2 and a molecular weight of 548.61 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-1-[[(2S)-1-methoxy-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]amino]-1,4-dioxopentane-3-sulfonic acid.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-1-[[(2S)-1-methoxy-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]amino]-1,4-dioxopentane-3-sulfonic acid
PubChem CID151552373
Molecular FormulaC25H25FN2O7S2
Molecular Weight548.61 g/mol
Exact Mass548.11
IUPAC Name2-[(2-fluorophenyl)methyl]-1-[[(2S)-1-methoxy-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]amino]-1,4-dioxopentane-3-sulfonic acid
SMILESCOC(=O)[C@H](Cc1ccc(-c2nccs2)cc1)NC(=O)C(Cc1ccccc1F)C(C(C)=O)S(=O)(=O)O
InChIInChI=1S/C25H25FN2O7S2/c1-15(29)22(37(32,33)34)19(14-18-5-3-4-6-20(18)26)23(30)28-21(25(31)35-2)13-16-7-9-17(10-8-16)24-27-11-12-36-24/h3-12,19,21-22H,13-14H2,1-2H3,(H,28,30)(H,32,33,34)/t19?,21-,22?/m0/s1
InChIKeyQATJIBWXSUHXGL-IRQNMHNUSA-N
XLogP2.85
TPSA139.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(2-fluorophenyl)methyl]-1-[[(2S)-1-methoxy-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]amino]-1,4-dioxopentane-3-sulfonic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-1-[[(2S)-1-methoxy-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]amino]-1,4-dioxopentane-3-sulfonic acid?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-1-[[(2S)-1-methoxy-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]amino]-1,4-dioxopentane-3-sulfonic acid (CID 151552373) is 2-[(2-fluorophenyl)methyl]-1-[[(2S)-1-methoxy-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]amino]-1,4-dioxopentane-3-sulfonic acid.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-1-[[(2S)-1-methoxy-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]amino]-1,4-dioxopentane-3-sulfonic acid?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-1-[[(2S)-1-methoxy-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]amino]-1,4-dioxopentane-3-sulfonic acid is COC(=O)[C@H](Cc1ccc(-c2nccs2)cc1)NC(=O)C(Cc1ccccc1F)C(C(C)=O)S(=O)(=O)O.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-1-[[(2S)-1-methoxy-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]amino]-1,4-dioxopentane-3-sulfonic acid?
The InChIKey is QATJIBWXSUHXGL-IRQNMHNUSA-N. The full InChI is InChI=1S/C25H25FN2O7S2/c1-15(29)22(37(32,33)34)19(14-18-5-3-4-6-20(18)26)23(30)28-21(25(31)35-2)13-16-7-9-17(10-8-16)24-27-11-12-36-24/h3-12,19,21-22H,13-14H2,1-2H3,(H,28,30)(H,32,33,34)/t19?,21-,22?/m0/s1.
What are the key properties of 2-[(2-fluorophenyl)methyl]-1-[[(2S)-1-methoxy-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]amino]-1,4-dioxopentane-3-sulfonic acid?
2-[(2-fluorophenyl)methyl]-1-[[(2S)-1-methoxy-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]amino]-1,4-dioxopentane-3-sulfonic acid has a molecular weight of 548.61 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-1-[[(2S)-1-methoxy-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]propan-2-yl]amino]-1,4-dioxopentane-3-sulfonic acid is sourced from PubChem (CID 151552373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).