(2S,3S,4S,5R)-6-[4-[2-(2-carboxyethyl)-5-phenyl-1,3-oxazol-4-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C24H23NO10 — CID 118753594

IUPAC(2S,3S,4S,5R)-6-[4-[2-(2-carboxyethyl)-5-phenyl-1,3-oxazol-4-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)CCc1nc(-c2ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)c(-c2ccccc2)o1
InChIInChI=1S/C24H23NO10/c26-16(27)11-10-15-25-17(21(34-15)13-4-2-1-3-5-13)12-6-8-14(9-7-12)33-24-20(30)18(28)19(29)22(35-24)23(31)32/h1-9,18-20,22,24,28-30H,10-11H2,(H,26,27)(H,31,32)/t18-,19-,20+,22-,24?/m0/s1
InChIKeyORDARUCFJJHRLQ-UGQOMJHJSA-N
MW485.45 g/mol
LogP1.30
Rot. Bonds8

About (2S,3S,4S,5R)-6-[4-[2-(2-carboxyethyl)-5-phenyl-1,3-oxazol-4-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[4-[2-(2-carboxyethyl)-5-phenyl-1,3-oxazol-4-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 118753594) has the molecular formula C24H23NO10 and a molecular weight of 485.45 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[4-[2-(2-carboxyethyl)-5-phenyl-1,3-oxazol-4-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[4-[2-(2-carboxyethyl)-5-phenyl-1,3-oxazol-4-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID118753594
Molecular FormulaC24H23NO10
Molecular Weight485.45 g/mol
Exact Mass485.13
IUPAC Name(2S,3S,4S,5R)-6-[4-[2-(2-carboxyethyl)-5-phenyl-1,3-oxazol-4-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)CCc1nc(-c2ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)c(-c2ccccc2)o1
InChIInChI=1S/C24H23NO10/c26-16(27)11-10-15-25-17(21(34-15)13-4-2-1-3-5-13)12-6-8-14(9-7-12)33-24-20(30)18(28)19(29)22(35-24)23(31)32/h1-9,18-20,22,24,28-30H,10-11H2,(H,26,27)(H,31,32)/t18-,19-,20+,22-,24?/m0/s1
InChIKeyORDARUCFJJHRLQ-UGQOMJHJSA-N
XLogP1.30
TPSA179.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4S,5R)-6-[4-[2-(2-carboxyethyl)-5-phenyl-1,3-oxazol-4-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[4-(4-hydroxyphenyl)-5-phenyl-1,3-oxazol-2-yl]propanoyloxy]oxane-2-carboxylic acid
CID 91810533
3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid
CID 4614
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
6-(4,5-diphenyl-1,3-oxazol-2-yl)-4-oxohexanoic acid
CID 157423218
(2S,3S,4S,5R,6S)-6-[4-(6-carboxyhexyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102124055
3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxybenzoic acid
CID 174802507
3-[5-(3,5-difluorophenyl)-4-phenyl-1,3-oxazol-2-yl]propanoic acid
CID 164621381
3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 175600148
6-anthracen-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 72551848
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid
CID 130476793
4-(4,5-diphenyl-1,3-oxazol-2-yl)butan-2-one;ethane
CID 144634986

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[4-[2-(2-carboxyethyl)-5-phenyl-1,3-oxazol-4-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[4-[2-(2-carboxyethyl)-5-phenyl-1,3-oxazol-4-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 118753594) is (2S,3S,4S,5R)-6-[4-[2-(2-carboxyethyl)-5-phenyl-1,3-oxazol-4-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[4-[2-(2-carboxyethyl)-5-phenyl-1,3-oxazol-4-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[4-[2-(2-carboxyethyl)-5-phenyl-1,3-oxazol-4-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)CCc1nc(-c2ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)c(-c2ccccc2)o1.
What is the InChIKey of (2S,3S,4S,5R)-6-[4-[2-(2-carboxyethyl)-5-phenyl-1,3-oxazol-4-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is ORDARUCFJJHRLQ-UGQOMJHJSA-N. The full InChI is InChI=1S/C24H23NO10/c26-16(27)11-10-15-25-17(21(34-15)13-4-2-1-3-5-13)12-6-8-14(9-7-12)33-24-20(30)18(28)19(29)22(35-24)23(31)32/h1-9,18-20,22,24,28-30H,10-11H2,(H,26,27)(H,31,32)/t18-,19-,20+,22-,24?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[4-[2-(2-carboxyethyl)-5-phenyl-1,3-oxazol-4-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[4-[2-(2-carboxyethyl)-5-phenyl-1,3-oxazol-4-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 485.45 g/mol, XLogP of 1.30, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[4-[2-(2-carboxyethyl)-5-phenyl-1,3-oxazol-4-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118753594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).