6-fluoro-3-[[3-fluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid

C19H22F2N2O7 — CID 24866709

IUPAC6-fluoro-3-[[3-fluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid
SMILESCC(C)(F)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)C(=O)CF
InChIInChI=1S/C19H22F2N2O7/c1-19(2,21)16(23-18(29)30-10-11-6-4-3-5-7-11)17(28)22-12(8-14(25)26)15(27)13(24)9-20/h3-7,12,16H,8-10H2,1-2H3,(H,22,28)(H,23,29)(H,25,26)
InChIKeyVTLVBKLDHUKTTH-UHFFFAOYSA-N
MW428.39 g/mol
LogP1.10
Rot. Bonds11

About 6-fluoro-3-[[3-fluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid

6-fluoro-3-[[3-fluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid (PubChem CID 24866709) has the molecular formula C19H22F2N2O7 and a molecular weight of 428.39 g/mol. Its IUPAC name is 6-fluoro-3-[[3-fluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid.

Molecular Properties

Compound Name6-fluoro-3-[[3-fluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid
PubChem CID24866709
Molecular FormulaC19H22F2N2O7
Molecular Weight428.39 g/mol
Exact Mass428.14
IUPAC Name6-fluoro-3-[[3-fluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid
SMILESCC(C)(F)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)C(=O)CF
InChIInChI=1S/C19H22F2N2O7/c1-19(2,21)16(23-18(29)30-10-11-6-4-3-5-7-11)17(28)22-12(8-14(25)26)15(27)13(24)9-20/h3-7,12,16H,8-10H2,1-2H3,(H,22,28)(H,23,29)(H,25,26)
InChIKeyVTLVBKLDHUKTTH-UHFFFAOYSA-N
XLogP1.10
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid
CID 24866377
6-fluoro-4,5-dioxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetyl]amino]hexanoic acid
CID 24866022
5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 18667067
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid
CID 19702969
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
5-fluoro-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butyl]amino]-4-oxopentanoic acid
CID 170318118

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[[3-fluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid?
The IUPAC name of 6-fluoro-3-[[3-fluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid (CID 24866709) is 6-fluoro-3-[[3-fluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid.
What is the SMILES notation for 6-fluoro-3-[[3-fluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid?
The canonical SMILES for 6-fluoro-3-[[3-fluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid is CC(C)(F)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)C(=O)CF.
What is the InChIKey of 6-fluoro-3-[[3-fluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid?
The InChIKey is VTLVBKLDHUKTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O7/c1-19(2,21)16(23-18(29)30-10-11-6-4-3-5-7-11)17(28)22-12(8-14(25)26)15(27)13(24)9-20/h3-7,12,16H,8-10H2,1-2H3,(H,22,28)(H,23,29)(H,25,26).
What are the key properties of 6-fluoro-3-[[3-fluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid?
6-fluoro-3-[[3-fluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid has a molecular weight of 428.39 g/mol, XLogP of 1.10, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[[3-fluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid is sourced from PubChem (CID 24866709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).