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

C20H35NO7 — CID 22882410

IUPAC4-[(4S,5S)-5-[(2R)-2-carboxypropyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid
SMILESC[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/C20H35NO7/c1-12(16(24)25)9-14-13(10-19(5,6)11-15(22)23)21(20(7,8)27-14)17(26)28-18(2,3)4/h12-14H,9-11H2,1-8H3,(H,22,23)(H,24,25)/t12-,13+,14+/m1/s1
InChIKeyAGRKHPQRCDCRJG-RDBSUJKOSA-N
MW401.50 g/mol
LogP3.73
Rot. Bonds7

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

4-[(4S,5S)-5-[(2R)-2-carboxypropyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid (PubChem CID 22882410) has the molecular formula C20H35NO7 and a molecular weight of 401.50 g/mol. Its IUPAC name is 4-[(4S,5S)-5-[(2R)-2-carboxypropyl]-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-carboxypropyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid
PubChem CID22882410
Molecular FormulaC20H35NO7
Molecular Weight401.50 g/mol
Exact Mass401.24
IUPAC Name4-[(4S,5S)-5-[(2R)-2-carboxypropyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid
SMILESC[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/C20H35NO7/c1-12(16(24)25)9-14-13(10-19(5,6)11-15(22)23)21(20(7,8)27-14)17(26)28-18(2,3)4/h12-14H,9-11H2,1-8H3,(H,22,23)(H,24,25)/t12-,13+,14+/m1/s1
InChIKeyAGRKHPQRCDCRJG-RDBSUJKOSA-N
XLogP3.73
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(4S,5S)-5-[(2R)-2-carboxypropyl]-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-carboxypropyl]-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-carboxypropyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid (CID 22882410) is 4-[(4S,5S)-5-[(2R)-2-carboxypropyl]-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-carboxypropyl]-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-carboxypropyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid is C[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-carboxypropyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid?
The InChIKey is AGRKHPQRCDCRJG-RDBSUJKOSA-N. The full InChI is InChI=1S/C20H35NO7/c1-12(16(24)25)9-14-13(10-19(5,6)11-15(22)23)21(20(7,8)27-14)17(26)28-18(2,3)4/h12-14H,9-11H2,1-8H3,(H,22,23)(H,24,25)/t12-,13+,14+/m1/s1.
What are the key properties of 4-[(4S,5S)-5-[(2R)-2-carboxypropyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid?
4-[(4S,5S)-5-[(2R)-2-carboxypropyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid has a molecular weight of 401.50 g/mol, XLogP of 3.73, 7 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-carboxypropyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 22882410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).