3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]propanoic acid

C17H31NO5 — CID 67908594

IUPAC3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]propanoic acid
SMILESCC(C)C[C@H]1[C@H](CCC(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5/c1-11(2)10-12-13(8-9-14(19)20)22-17(6,7)18(12)15(21)23-16(3,4)5/h11-13H,8-10H2,1-7H3,(H,19,20)/t12-,13-/m0/s1
InChIKeyWJZSLOOXJLFFNI-STQMWFEESA-N
MW329.44 g/mol
LogP3.64
Rot. Bonds5

About 3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]propanoic acid

3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]propanoic acid (PubChem CID 67908594) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]propanoic acid
PubChem CID67908594
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Name3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]propanoic acid
SMILESCC(C)C[C@H]1[C@H](CCC(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5/c1-11(2)10-12-13(8-9-14(19)20)22-17(6,7)18(12)15(21)23-16(3,4)5/h11-13H,8-10H2,1-7H3,(H,19,20)/t12-,13-/m0/s1
InChIKeyWJZSLOOXJLFFNI-STQMWFEESA-N
XLogP3.64
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]propanoic acid?
The IUPAC name of 3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]propanoic acid (CID 67908594) is 3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]propanoic acid?
The canonical SMILES for 3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]propanoic acid is CC(C)C[C@H]1[C@H](CCC(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]propanoic acid?
The InChIKey is WJZSLOOXJLFFNI-STQMWFEESA-N. The full InChI is InChI=1S/C17H31NO5/c1-11(2)10-12-13(8-9-14(19)20)22-17(6,7)18(12)15(21)23-16(3,4)5/h11-13H,8-10H2,1-7H3,(H,19,20)/t12-,13-/m0/s1.
What are the key properties of 3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]propanoic acid?
3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]propanoic acid has a molecular weight of 329.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidin-5-yl]propanoic acid is sourced from PubChem (CID 67908594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).