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

C20H35NO5 — CID 57157206

IUPAC3-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@@H](CCC(=O)O)OC1(C)C
InChIInChI=1S/C20H35NO5/c1-19(2,3)26-18(24)21-15(13-14-9-7-6-8-10-14)16(11-12-17(22)23)25-20(21,4)5/h14-16H,6-13H2,1-5H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyCUIKPSNSENEPTD-JKSUJKDBSA-N
MW369.50 g/mol
LogP4.56
Rot. Bonds5

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

3-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid (PubChem CID 57157206) has the molecular formula C20H35NO5 and a molecular weight of 369.50 g/mol. Its IUPAC name is 3-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid
PubChem CID57157206
Molecular FormulaC20H35NO5
Molecular Weight369.50 g/mol
Exact Mass369.25
IUPAC Name3-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@@H](CCC(=O)O)OC1(C)C
InChIInChI=1S/C20H35NO5/c1-19(2,3)26-18(24)21-15(13-14-9-7-6-8-10-14)16(11-12-17(22)23)25-20(21,4)5/h14-16H,6-13H2,1-5H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyCUIKPSNSENEPTD-JKSUJKDBSA-N
XLogP4.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid?
The IUPAC name of 3-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid (CID 57157206) is 3-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid?
The canonical SMILES for 3-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid is CC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@@H](CCC(=O)O)OC1(C)C.
What is the InChIKey of 3-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid?
The InChIKey is CUIKPSNSENEPTD-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H35NO5/c1-19(2,3)26-18(24)21-15(13-14-9-7-6-8-10-14)16(11-12-17(22)23)25-20(21,4)5/h14-16H,6-13H2,1-5H3,(H,22,23)/t15-,16+/m0/s1.
What are the key properties of 3-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid?
3-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid has a molecular weight of 369.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid is sourced from PubChem (CID 57157206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).