6-fluoro-4,5-dioxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetyl]amino]hexanoic acid

C20H19FN2O7S — CID 24866022

IUPAC6-fluoro-4,5-dioxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetyl]amino]hexanoic acid
SMILESO=C(O)CC(NC(=O)C(NC(=O)OCc1ccccc1)c1ccsc1)C(=O)C(=O)CF
InChIInChI=1S/C20H19FN2O7S/c21-9-15(24)18(27)14(8-16(25)26)22-19(28)17(13-6-7-31-11-13)23-20(29)30-10-12-4-2-1-3-5-12/h1-7,11,14,17H,8-10H2,(H,22,28)(H,23,29)(H,25,26)
InChIKeyALYXDTZVNGKKLA-UHFFFAOYSA-N
MW450.44 g/mol
LogP1.78
Rot. Bonds11

About 6-fluoro-4,5-dioxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetyl]amino]hexanoic acid

6-fluoro-4,5-dioxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetyl]amino]hexanoic acid (PubChem CID 24866022) has the molecular formula C20H19FN2O7S and a molecular weight of 450.44 g/mol. Its IUPAC name is 6-fluoro-4,5-dioxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-fluoro-4,5-dioxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetyl]amino]hexanoic acid
PubChem CID24866022
Molecular FormulaC20H19FN2O7S
Molecular Weight450.44 g/mol
Exact Mass450.09
IUPAC Name6-fluoro-4,5-dioxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetyl]amino]hexanoic acid
SMILESO=C(O)CC(NC(=O)C(NC(=O)OCc1ccccc1)c1ccsc1)C(=O)C(=O)CF
InChIInChI=1S/C20H19FN2O7S/c21-9-15(24)18(27)14(8-16(25)26)22-19(28)17(13-6-7-31-11-13)23-20(29)30-10-12-4-2-1-3-5-12/h1-7,11,14,17H,8-10H2,(H,22,28)(H,23,29)(H,25,26)
InChIKeyALYXDTZVNGKKLA-UHFFFAOYSA-N
XLogP1.78
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 6-fluoro-4,5-dioxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetyl]amino]hexanoic acid with MolForge

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Related Compounds

6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid
CID 87754234
6-fluoro-3-[[3-fluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid
CID 24866709
6-fluoro-3-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid
CID 24866377
prop-2-enyl (2R)-2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetate
CID 101202267
benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-thiophen-3-ylethyl]carbamate
CID 138730203
5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
benzyl N-[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267837
(3S)-7-(2,6-dichlorophenyl)-4,5,7-trioxo-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 68595829
benzyl N-[(2S)-1-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 87991848
benzyl N-[1-[[7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 87991846
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4,5-dioxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetyl]amino]hexanoic acid?
The IUPAC name of 6-fluoro-4,5-dioxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetyl]amino]hexanoic acid (CID 24866022) is 6-fluoro-4,5-dioxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetyl]amino]hexanoic acid.
What is the SMILES notation for 6-fluoro-4,5-dioxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetyl]amino]hexanoic acid?
The canonical SMILES for 6-fluoro-4,5-dioxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetyl]amino]hexanoic acid is O=C(O)CC(NC(=O)C(NC(=O)OCc1ccccc1)c1ccsc1)C(=O)C(=O)CF.
What is the InChIKey of 6-fluoro-4,5-dioxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetyl]amino]hexanoic acid?
The InChIKey is ALYXDTZVNGKKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O7S/c21-9-15(24)18(27)14(8-16(25)26)22-19(28)17(13-6-7-31-11-13)23-20(29)30-10-12-4-2-1-3-5-12/h1-7,11,14,17H,8-10H2,(H,22,28)(H,23,29)(H,25,26).
What are the key properties of 6-fluoro-4,5-dioxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetyl]amino]hexanoic acid?
6-fluoro-4,5-dioxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetyl]amino]hexanoic acid has a molecular weight of 450.44 g/mol, XLogP of 1.78, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4,5-dioxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetyl]amino]hexanoic acid is sourced from PubChem (CID 24866022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).