(4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid

C23H27NO7 — CID 22865503

IUPAC(4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
SMILESCOc1ccc(C2O[C@@H](C(=O)O)[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C23H27NO7/c1-23(2,3)31-22(27)24-18(14-9-7-6-8-10-14)19(21(25)26)30-20(24)16-12-11-15(28-4)13-17(16)29-5/h6-13,18-20H,1-5H3,(H,25,26)/t18-,19+,20?/m0/s1
InChIKeyQDQPKMKYUPYWLM-ABZYKWASSA-N
MW429.47 g/mol
LogP4.16
Rot. Bonds5

About (4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid

(4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid (PubChem CID 22865503) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is (4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
PubChem CID22865503
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name(4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
SMILESCOc1ccc(C2O[C@@H](C(=O)O)[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C23H27NO7/c1-23(2,3)31-22(27)24-18(14-9-7-6-8-10-14)19(21(25)26)30-20(24)16-12-11-15(28-4)13-17(16)29-5/h6-13,18-20H,1-5H3,(H,25,26)/t18-,19+,20?/m0/s1
InChIKeyQDQPKMKYUPYWLM-ABZYKWASSA-N
XLogP4.16
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of (4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid (CID 22865503) is (4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for (4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for (4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid is COc1ccc(C2O[C@@H](C(=O)O)[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of (4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is QDQPKMKYUPYWLM-ABZYKWASSA-N. The full InChI is InChI=1S/C23H27NO7/c1-23(2,3)31-22(27)24-18(14-9-7-6-8-10-14)19(21(25)26)30-20(24)16-12-11-15(28-4)13-17(16)29-5/h6-13,18-20H,1-5H3,(H,25,26)/t18-,19+,20?/m0/s1.
What are the key properties of (4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
(4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 429.47 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 22865503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).