(2S,3S)-2,3-dimethyl-5-oxo-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanal

C16H19NO4 — CID 135015430

IUPAC(2S,3S)-2,3-dimethyl-5-oxo-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanal
SMILESC[C@H](C=O)[C@@H](C)CC(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C16H19NO4/c1-11(12(2)9-18)8-15(19)17-14(10-21-16(17)20)13-6-4-3-5-7-13/h3-7,9,11-12,14H,8,10H2,1-2H3/t11-,12+,14+/m0/s1
InChIKeyWWNOEAZPWMVLKU-OUCADQQQSA-N
MW289.33 g/mol
LogP2.57
Rot. Bonds5

About (2S,3S)-2,3-dimethyl-5-oxo-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanal

(2S,3S)-2,3-dimethyl-5-oxo-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanal (PubChem CID 135015430) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S,3S)-2,3-dimethyl-5-oxo-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanal.

Molecular Properties

Compound Name(2S,3S)-2,3-dimethyl-5-oxo-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanal
PubChem CID135015430
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(2S,3S)-2,3-dimethyl-5-oxo-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanal
SMILESC[C@H](C=O)[C@@H](C)CC(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C16H19NO4/c1-11(12(2)9-18)8-15(19)17-14(10-21-16(17)20)13-6-4-3-5-7-13/h3-7,9,11-12,14H,8,10H2,1-2H3/t11-,12+,14+/m0/s1
InChIKeyWWNOEAZPWMVLKU-OUCADQQQSA-N
XLogP2.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dimethyl-5-oxo-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanal?
The IUPAC name of (2S,3S)-2,3-dimethyl-5-oxo-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanal (CID 135015430) is (2S,3S)-2,3-dimethyl-5-oxo-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanal.
What is the SMILES notation for (2S,3S)-2,3-dimethyl-5-oxo-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanal?
The canonical SMILES for (2S,3S)-2,3-dimethyl-5-oxo-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanal is C[C@H](C=O)[C@@H](C)CC(=O)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-2,3-dimethyl-5-oxo-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanal?
The InChIKey is WWNOEAZPWMVLKU-OUCADQQQSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11(12(2)9-18)8-15(19)17-14(10-21-16(17)20)13-6-4-3-5-7-13/h3-7,9,11-12,14H,8,10H2,1-2H3/t11-,12+,14+/m0/s1.
What are the key properties of (2S,3S)-2,3-dimethyl-5-oxo-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanal?
(2S,3S)-2,3-dimethyl-5-oxo-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanal has a molecular weight of 289.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dimethyl-5-oxo-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanal is sourced from PubChem (CID 135015430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).