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

C21H29NO7 — CID 11036947

IUPAC(4S,5R)-4-cyclopropyl-2-(2,4-dimethoxyphenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
SMILESCOc1ccc(C2O[C@@](C)(C(=O)O)[C@H](C3CC3)N2C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C21H29NO7/c1-20(2,3)29-19(25)22-16(12-7-8-12)21(4,18(23)24)28-17(22)14-10-9-13(26-5)11-15(14)27-6/h9-12,16-17H,7-8H2,1-6H3,(H,23,24)/t16-,17?,21+/m0/s1
InChIKeyNLCSZUOMGKDNEQ-DSSITSQDSA-N
MW407.46 g/mol
LogP3.59
Rot. Bonds5

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

(4S,5R)-4-cyclopropyl-2-(2,4-dimethoxyphenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid (PubChem CID 11036947) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is (4S,5R)-4-cyclopropyl-2-(2,4-dimethoxyphenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-4-cyclopropyl-2-(2,4-dimethoxyphenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
PubChem CID11036947
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Name(4S,5R)-4-cyclopropyl-2-(2,4-dimethoxyphenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
SMILESCOc1ccc(C2O[C@@](C)(C(=O)O)[C@H](C3CC3)N2C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C21H29NO7/c1-20(2,3)29-19(25)22-16(12-7-8-12)21(4,18(23)24)28-17(22)14-10-9-13(26-5)11-15(14)27-6/h9-12,16-17H,7-8H2,1-6H3,(H,23,24)/t16-,17?,21+/m0/s1
InChIKeyNLCSZUOMGKDNEQ-DSSITSQDSA-N
XLogP3.59
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,5R)-4-cyclopropyl-2-(2,4-dimethoxyphenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-cyclopropyl-2-(2,4-dimethoxyphenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of (4S,5R)-4-cyclopropyl-2-(2,4-dimethoxyphenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid (CID 11036947) is (4S,5R)-4-cyclopropyl-2-(2,4-dimethoxyphenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for (4S,5R)-4-cyclopropyl-2-(2,4-dimethoxyphenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for (4S,5R)-4-cyclopropyl-2-(2,4-dimethoxyphenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid is COc1ccc(C2O[C@@](C)(C(=O)O)[C@H](C3CC3)N2C(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of (4S,5R)-4-cyclopropyl-2-(2,4-dimethoxyphenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is NLCSZUOMGKDNEQ-DSSITSQDSA-N. The full InChI is InChI=1S/C21H29NO7/c1-20(2,3)29-19(25)22-16(12-7-8-12)21(4,18(23)24)28-17(22)14-10-9-13(26-5)11-15(14)27-6/h9-12,16-17H,7-8H2,1-6H3,(H,23,24)/t16-,17?,21+/m0/s1.
What are the key properties of (4S,5R)-4-cyclopropyl-2-(2,4-dimethoxyphenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
(4S,5R)-4-cyclopropyl-2-(2,4-dimethoxyphenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 407.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-cyclopropyl-2-(2,4-dimethoxyphenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 11036947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).