3-[[(6R)-4-oxaldehydoyl-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C19H18F4N2O8 — CID 138480153

IUPAC3-[[(6R)-4-oxaldehydoyl-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=CC(=O)N1CCOC[C@H](C(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1
InChIInChI=1S/C19H18F4N2O8/c20-10-3-11(21)17(23)18(16(10)22)33-8-13(27)12(4-15(29)30)24-19(31)9-5-25(14(28)6-26)1-2-32-7-9/h3,6,9,12H,1-2,4-5,7-8H2,(H,24,31)(H,29,30)/t9-,12?/m1/s1
InChIKeyNJHHNDKEXAYTDS-PKEIRNPWSA-N
MW478.35 g/mol
LogP-0.18
Rot. Bonds9

About 3-[[(6R)-4-oxaldehydoyl-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

3-[[(6R)-4-oxaldehydoyl-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480153) has the molecular formula C19H18F4N2O8 and a molecular weight of 478.35 g/mol. Its IUPAC name is 3-[[(6R)-4-oxaldehydoyl-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name3-[[(6R)-4-oxaldehydoyl-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID138480153
Molecular FormulaC19H18F4N2O8
Molecular Weight478.35 g/mol
Exact Mass478.10
IUPAC Name3-[[(6R)-4-oxaldehydoyl-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=CC(=O)N1CCOC[C@H](C(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1
InChIInChI=1S/C19H18F4N2O8/c20-10-3-11(21)17(23)18(16(10)22)33-8-13(27)12(4-15(29)30)24-19(31)9-5-25(14(28)6-26)1-2-32-7-9/h3,6,9,12H,1-2,4-5,7-8H2,(H,24,31)(H,29,30)/t9-,12?/m1/s1
InChIKeyNJHHNDKEXAYTDS-PKEIRNPWSA-N
XLogP-0.18
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6R)-4-oxaldehydoyl-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of 3-[[(6R)-4-oxaldehydoyl-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480153) is 3-[[(6R)-4-oxaldehydoyl-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for 3-[[(6R)-4-oxaldehydoyl-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for 3-[[(6R)-4-oxaldehydoyl-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is O=CC(=O)N1CCOC[C@H](C(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1.
What is the InChIKey of 3-[[(6R)-4-oxaldehydoyl-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is NJHHNDKEXAYTDS-PKEIRNPWSA-N. The full InChI is InChI=1S/C19H18F4N2O8/c20-10-3-11(21)17(23)18(16(10)22)33-8-13(27)12(4-15(29)30)24-19(31)9-5-25(14(28)6-26)1-2-32-7-9/h3,6,9,12H,1-2,4-5,7-8H2,(H,24,31)(H,29,30)/t9-,12?/m1/s1.
What are the key properties of 3-[[(6R)-4-oxaldehydoyl-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
3-[[(6R)-4-oxaldehydoyl-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 478.35 g/mol, XLogP of -0.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6R)-4-oxaldehydoyl-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).