(4S,5R)-3-[4-[(4R,5S)-4-carboxy-3-(2,2-dimethylpropanoyl)-1,3-oxazolidin-5-yl]-2,2-dimethylbutanoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid

C20H32N2O8 — CID 137458012

IUPAC(4S,5R)-3-[4-[(4R,5S)-4-carboxy-3-(2,2-dimethylpropanoyl)-1,3-oxazolidin-5-yl]-2,2-dimethylbutanoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
SMILESC[C@H]1OCN(C(=O)C(C)(C)CC[C@@H]2OCN(C(=O)C(C)(C)C)[C@H]2C(=O)O)[C@@H]1C(=O)O
InChIInChI=1S/C20H32N2O8/c1-11-13(15(23)24)21(9-29-11)18(28)20(5,6)8-7-12-14(16(25)26)22(10-30-12)17(27)19(2,3)4/h11-14H,7-10H2,1-6H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-/m1/s1
InChIKeyXYYUIVOTKPNKGE-ZOBORPQBSA-N
MW428.48 g/mol
LogP1.13
Rot. Bonds6

About (4S,5R)-3-[4-[(4R,5S)-4-carboxy-3-(2,2-dimethylpropanoyl)-1,3-oxazolidin-5-yl]-2,2-dimethylbutanoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid

(4S,5R)-3-[4-[(4R,5S)-4-carboxy-3-(2,2-dimethylpropanoyl)-1,3-oxazolidin-5-yl]-2,2-dimethylbutanoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid (PubChem CID 137458012) has the molecular formula C20H32N2O8 and a molecular weight of 428.48 g/mol. Its IUPAC name is (4S,5R)-3-[4-[(4R,5S)-4-carboxy-3-(2,2-dimethylpropanoyl)-1,3-oxazolidin-5-yl]-2,2-dimethylbutanoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-3-[4-[(4R,5S)-4-carboxy-3-(2,2-dimethylpropanoyl)-1,3-oxazolidin-5-yl]-2,2-dimethylbutanoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
PubChem CID137458012
Molecular FormulaC20H32N2O8
Molecular Weight428.48 g/mol
Exact Mass428.22
IUPAC Name(4S,5R)-3-[4-[(4R,5S)-4-carboxy-3-(2,2-dimethylpropanoyl)-1,3-oxazolidin-5-yl]-2,2-dimethylbutanoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
SMILESC[C@H]1OCN(C(=O)C(C)(C)CC[C@@H]2OCN(C(=O)C(C)(C)C)[C@H]2C(=O)O)[C@@H]1C(=O)O
InChIInChI=1S/C20H32N2O8/c1-11-13(15(23)24)21(9-29-11)18(28)20(5,6)8-7-12-14(16(25)26)22(10-30-12)17(27)19(2,3)4/h11-14H,7-10H2,1-6H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-/m1/s1
InChIKeyXYYUIVOTKPNKGE-ZOBORPQBSA-N
XLogP1.13
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[4-[(4R,5S)-4-carboxy-3-(2,2-dimethylpropanoyl)-1,3-oxazolidin-5-yl]-2,2-dimethylbutanoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4S,5R)-3-[4-[(4R,5S)-4-carboxy-3-(2,2-dimethylpropanoyl)-1,3-oxazolidin-5-yl]-2,2-dimethylbutanoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid (CID 137458012) is (4S,5R)-3-[4-[(4R,5S)-4-carboxy-3-(2,2-dimethylpropanoyl)-1,3-oxazolidin-5-yl]-2,2-dimethylbutanoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-3-[4-[(4R,5S)-4-carboxy-3-(2,2-dimethylpropanoyl)-1,3-oxazolidin-5-yl]-2,2-dimethylbutanoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4S,5R)-3-[4-[(4R,5S)-4-carboxy-3-(2,2-dimethylpropanoyl)-1,3-oxazolidin-5-yl]-2,2-dimethylbutanoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid is C[C@H]1OCN(C(=O)C(C)(C)CC[C@@H]2OCN(C(=O)C(C)(C)C)[C@H]2C(=O)O)[C@@H]1C(=O)O.
What is the InChIKey of (4S,5R)-3-[4-[(4R,5S)-4-carboxy-3-(2,2-dimethylpropanoyl)-1,3-oxazolidin-5-yl]-2,2-dimethylbutanoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is XYYUIVOTKPNKGE-ZOBORPQBSA-N. The full InChI is InChI=1S/C20H32N2O8/c1-11-13(15(23)24)21(9-29-11)18(28)20(5,6)8-7-12-14(16(25)26)22(10-30-12)17(27)19(2,3)4/h11-14H,7-10H2,1-6H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-/m1/s1.
What are the key properties of (4S,5R)-3-[4-[(4R,5S)-4-carboxy-3-(2,2-dimethylpropanoyl)-1,3-oxazolidin-5-yl]-2,2-dimethylbutanoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid?
(4S,5R)-3-[4-[(4R,5S)-4-carboxy-3-(2,2-dimethylpropanoyl)-1,3-oxazolidin-5-yl]-2,2-dimethylbutanoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 428.48 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[4-[(4R,5S)-4-carboxy-3-(2,2-dimethylpropanoyl)-1,3-oxazolidin-5-yl]-2,2-dimethylbutanoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 137458012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).