(2S,3S,6S)-6-[4-tert-butyl-2-(2-carboxypropan-2-yl)-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C30H34N2O11 — CID 169442697

IUPAC(2S,3S,6S)-6-[4-tert-butyl-2-(2-carboxypropan-2-yl)-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)(C)c1cc(C(C)(C)C(=O)O)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)C(O)C2O)cc1NC(=O)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C30H34N2O11/c1-29(2,3)15-10-16(30(4,5)28(40)41)19(42-27-23(36)21(34)22(35)24(43-27)26(38)39)11-18(15)32-25(37)14-12-31-17-9-7-6-8-13(17)20(14)33/h6-12,21-24,27,34-36H,1-5H3,(H,31,33)(H,32,37)(H,38,39)(H,40,41)/t21?,22-,23?,24-,27+/m0/s1
InChIKeyLVTBJZLLTWQAPD-QWCOUCEUSA-N
MW598.61 g/mol
LogP1.71
Rot. Bonds7

About (2S,3S,6S)-6-[4-tert-butyl-2-(2-carboxypropan-2-yl)-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,6S)-6-[4-tert-butyl-2-(2-carboxypropan-2-yl)-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 169442697) has the molecular formula C30H34N2O11 and a molecular weight of 598.61 g/mol. Its IUPAC name is (2S,3S,6S)-6-[4-tert-butyl-2-(2-carboxypropan-2-yl)-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,6S)-6-[4-tert-butyl-2-(2-carboxypropan-2-yl)-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID169442697
Molecular FormulaC30H34N2O11
Molecular Weight598.61 g/mol
Exact Mass598.22
IUPAC Name(2S,3S,6S)-6-[4-tert-butyl-2-(2-carboxypropan-2-yl)-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)(C)c1cc(C(C)(C)C(=O)O)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)C(O)C2O)cc1NC(=O)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C30H34N2O11/c1-29(2,3)15-10-16(30(4,5)28(40)41)19(42-27-23(36)21(34)22(35)24(43-27)26(38)39)11-18(15)32-25(37)14-12-31-17-9-7-6-8-13(17)20(14)33/h6-12,21-24,27,34-36H,1-5H3,(H,31,33)(H,32,37)(H,38,39)(H,40,41)/t21?,22-,23?,24-,27+/m0/s1
InChIKeyLVTBJZLLTWQAPD-QWCOUCEUSA-N
XLogP1.71
TPSA215.71 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.61
LogP ≤ 51.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S,3S,6S)-6-[4-tert-butyl-2-(2-carboxypropan-2-yl)-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-6-[4-tert-butyl-2-(2-carboxypropan-2-yl)-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,6S)-6-[4-tert-butyl-2-(2-carboxypropan-2-yl)-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 169442697) is (2S,3S,6S)-6-[4-tert-butyl-2-(2-carboxypropan-2-yl)-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,6S)-6-[4-tert-butyl-2-(2-carboxypropan-2-yl)-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,6S)-6-[4-tert-butyl-2-(2-carboxypropan-2-yl)-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)(C)c1cc(C(C)(C)C(=O)O)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)C(O)C2O)cc1NC(=O)c1c[nH]c2ccccc2c1=O.
What is the InChIKey of (2S,3S,6S)-6-[4-tert-butyl-2-(2-carboxypropan-2-yl)-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is LVTBJZLLTWQAPD-QWCOUCEUSA-N. The full InChI is InChI=1S/C30H34N2O11/c1-29(2,3)15-10-16(30(4,5)28(40)41)19(42-27-23(36)21(34)22(35)24(43-27)26(38)39)11-18(15)32-25(37)14-12-31-17-9-7-6-8-13(17)20(14)33/h6-12,21-24,27,34-36H,1-5H3,(H,31,33)(H,32,37)(H,38,39)(H,40,41)/t21?,22-,23?,24-,27+/m0/s1.
What are the key properties of (2S,3S,6S)-6-[4-tert-butyl-2-(2-carboxypropan-2-yl)-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,6S)-6-[4-tert-butyl-2-(2-carboxypropan-2-yl)-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 598.61 g/mol, XLogP of 1.71, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-6-[4-tert-butyl-2-(2-carboxypropan-2-yl)-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 169442697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).