2-[(2S,3S,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)phenoxy]oxan-4-yl]acetic acid

C29H29FN2O11 — CID 175831888

IUPAC2-[(2S,3S,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)phenoxy]oxan-4-yl]acetic acid
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(-n3c(C)nc4ccc(F)cc4c3=O)cc2)[C@@H](CC(=O)O)[C@H](CC(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C29H29FN2O11/c1-14-31-23-8-3-16(30)9-22(23)28(40)32(14)17-4-6-18(7-5-17)42-29-21(12-27(38)39)19(10-25(34)35)20(11-26(36)37)24(43-29)13-41-15(2)33/h3-9,19-21,24,29H,10-13H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)/t19-,20+,21+,24-,29-/m1/s1
InChIKeyFSJMNBOZBZLECS-OQJUKMBZSA-N
MW600.55 g/mol
LogP2.77
Rot. Bonds11

About 2-[(2S,3S,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)phenoxy]oxan-4-yl]acetic acid

2-[(2S,3S,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)phenoxy]oxan-4-yl]acetic acid (PubChem CID 175831888) has the molecular formula C29H29FN2O11 and a molecular weight of 600.55 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)phenoxy]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)phenoxy]oxan-4-yl]acetic acid
PubChem CID175831888
Molecular FormulaC29H29FN2O11
Molecular Weight600.55 g/mol
Exact Mass600.18
IUPAC Name2-[(2S,3S,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)phenoxy]oxan-4-yl]acetic acid
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(-n3c(C)nc4ccc(F)cc4c3=O)cc2)[C@@H](CC(=O)O)[C@H](CC(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C29H29FN2O11/c1-14-31-23-8-3-16(30)9-22(23)28(40)32(14)17-4-6-18(7-5-17)42-29-21(12-27(38)39)19(10-25(34)35)20(11-26(36)37)24(43-29)13-41-15(2)33/h3-9,19-21,24,29H,10-13H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)/t19-,20+,21+,24-,29-/m1/s1
InChIKeyFSJMNBOZBZLECS-OQJUKMBZSA-N
XLogP2.77
TPSA191.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.55
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[(2S,3S,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)phenoxy]oxan-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)phenoxy]oxan-4-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)phenoxy]oxan-4-yl]acetic acid (CID 175831888) is 2-[(2S,3S,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)phenoxy]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)phenoxy]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)phenoxy]oxan-4-yl]acetic acid is CC(=O)OC[C@H]1O[C@@H](Oc2ccc(-n3c(C)nc4ccc(F)cc4c3=O)cc2)[C@@H](CC(=O)O)[C@H](CC(=O)O)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(2S,3S,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)phenoxy]oxan-4-yl]acetic acid?
The InChIKey is FSJMNBOZBZLECS-OQJUKMBZSA-N. The full InChI is InChI=1S/C29H29FN2O11/c1-14-31-23-8-3-16(30)9-22(23)28(40)32(14)17-4-6-18(7-5-17)42-29-21(12-27(38)39)19(10-25(34)35)20(11-26(36)37)24(43-29)13-41-15(2)33/h3-9,19-21,24,29H,10-13H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)/t19-,20+,21+,24-,29-/m1/s1.
What are the key properties of 2-[(2S,3S,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)phenoxy]oxan-4-yl]acetic acid?
2-[(2S,3S,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)phenoxy]oxan-4-yl]acetic acid has a molecular weight of 600.55 g/mol, XLogP of 2.77, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)phenoxy]oxan-4-yl]acetic acid is sourced from PubChem (CID 175831888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).