4-[(4S,5S)-5-[(2R)-2-carboxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid

C21H37NO7 — CID 22882409

IUPAC4-[(4S,5S)-5-[(2R)-2-carboxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid
SMILESCC[C@H](C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)(C)CC(=O)O)C(=O)O
InChIInChI=1S/C21H37NO7/c1-9-13(17(25)26)10-15-14(11-20(5,6)12-16(23)24)22(21(7,8)28-15)18(27)29-19(2,3)4/h13-15H,9-12H2,1-8H3,(H,23,24)(H,25,26)/t13-,14+,15+/m1/s1
InChIKeyBWOMRFUINKRKSV-ILXRZTDVSA-N
MW415.53 g/mol
LogP4.12
Rot. Bonds8

About 4-[(4S,5S)-5-[(2R)-2-carboxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid

4-[(4S,5S)-5-[(2R)-2-carboxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid (PubChem CID 22882409) has the molecular formula C21H37NO7 and a molecular weight of 415.53 g/mol. Its IUPAC name is 4-[(4S,5S)-5-[(2R)-2-carboxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(4S,5S)-5-[(2R)-2-carboxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid
PubChem CID22882409
Molecular FormulaC21H37NO7
Molecular Weight415.53 g/mol
Exact Mass415.26
IUPAC Name4-[(4S,5S)-5-[(2R)-2-carboxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid
SMILESCC[C@H](C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)(C)CC(=O)O)C(=O)O
InChIInChI=1S/C21H37NO7/c1-9-13(17(25)26)10-15-14(11-20(5,6)12-16(23)24)22(21(7,8)28-15)18(27)29-19(2,3)4/h13-15H,9-12H2,1-8H3,(H,23,24)(H,25,26)/t13-,14+,15+/m1/s1
InChIKeyBWOMRFUINKRKSV-ILXRZTDVSA-N
XLogP4.12
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(4S,5S)-5-[(2R)-2-carboxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5S)-5-[(2R)-2-carboxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[(4S,5S)-5-[(2R)-2-carboxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid (CID 22882409) is 4-[(4S,5S)-5-[(2R)-2-carboxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[(4S,5S)-5-[(2R)-2-carboxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[(4S,5S)-5-[(2R)-2-carboxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid is CC[C@H](C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)(C)CC(=O)O)C(=O)O.
What is the InChIKey of 4-[(4S,5S)-5-[(2R)-2-carboxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid?
The InChIKey is BWOMRFUINKRKSV-ILXRZTDVSA-N. The full InChI is InChI=1S/C21H37NO7/c1-9-13(17(25)26)10-15-14(11-20(5,6)12-16(23)24)22(21(7,8)28-15)18(27)29-19(2,3)4/h13-15H,9-12H2,1-8H3,(H,23,24)(H,25,26)/t13-,14+,15+/m1/s1.
What are the key properties of 4-[(4S,5S)-5-[(2R)-2-carboxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid?
4-[(4S,5S)-5-[(2R)-2-carboxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid has a molecular weight of 415.53 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,5S)-5-[(2R)-2-carboxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 22882409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).