(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C16H21NO4 — CID 10589654

IUPAC(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-10(2)13-9-21-16(20)17(13)15(19)11(3)14(18)12-7-5-4-6-8-12/h4-8,10-11,13-14,18H,9H2,1-3H3/t11-,13+,14-/m0/s1
InChIKeyOEELHKWPTSLBPL-YUTCNCBUSA-N
MW291.35 g/mol
LogP2.36
Rot. Bonds4

About (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 10589654) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID10589654
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-10(2)13-9-21-16(20)17(13)15(19)11(3)14(18)12-7-5-4-6-8-12/h4-8,10-11,13-14,18H,9H2,1-3H3/t11-,13+,14-/m0/s1
InChIKeyOEELHKWPTSLBPL-YUTCNCBUSA-N
XLogP2.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 10589654) is (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)[C@H](O)c1ccccc1.
What is the InChIKey of (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is OEELHKWPTSLBPL-YUTCNCBUSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10(2)13-9-21-16(20)17(13)15(19)11(3)14(18)12-7-5-4-6-8-12/h4-8,10-11,13-14,18H,9H2,1-3H3/t11-,13+,14-/m0/s1.
What are the key properties of (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 291.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10589654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).