(4S)-4-benzyl-3-[(2S,3S)-3-[4-(dimethylamino)phenyl]-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one

C22H26N2O4 — CID 23615136

IUPAC(4S)-4-benzyl-3-[(2S,3S)-3-[4-(dimethylamino)phenyl]-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H26N2O4/c1-15(20(25)17-9-11-18(12-10-17)23(2)3)21(26)24-19(14-28-22(24)27)13-16-7-5-4-6-8-16/h4-12,15,19-20,25H,13-14H2,1-3H3/t15-,19-,20-/m0/s1
InChIKeyMKXXJJUBQRBHSJ-YSSFQJQWSA-N
MW382.46 g/mol
LogP3.01
Rot. Bonds6

About (4S)-4-benzyl-3-[(2S,3S)-3-[4-(dimethylamino)phenyl]-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3S)-3-[4-(dimethylamino)phenyl]-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one (PubChem CID 23615136) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3S)-3-[4-(dimethylamino)phenyl]-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3S)-3-[4-(dimethylamino)phenyl]-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
PubChem CID23615136
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(4S)-4-benzyl-3-[(2S,3S)-3-[4-(dimethylamino)phenyl]-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H26N2O4/c1-15(20(25)17-9-11-18(12-10-17)23(2)3)21(26)24-19(14-28-22(24)27)13-16-7-5-4-6-8-16/h4-12,15,19-20,25H,13-14H2,1-3H3/t15-,19-,20-/m0/s1
InChIKeyMKXXJJUBQRBHSJ-YSSFQJQWSA-N
XLogP3.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3S)-3-[4-(dimethylamino)phenyl]-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3S)-3-[4-(dimethylamino)phenyl]-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one (CID 23615136) is (4S)-4-benzyl-3-[(2S,3S)-3-[4-(dimethylamino)phenyl]-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3S)-3-[4-(dimethylamino)phenyl]-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3S)-3-[4-(dimethylamino)phenyl]-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one is C[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1ccc(N(C)C)cc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3S)-3-[4-(dimethylamino)phenyl]-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one?
The InChIKey is MKXXJJUBQRBHSJ-YSSFQJQWSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15(20(25)17-9-11-18(12-10-17)23(2)3)21(26)24-19(14-28-22(24)27)13-16-7-5-4-6-8-16/h4-12,15,19-20,25H,13-14H2,1-3H3/t15-,19-,20-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3S)-3-[4-(dimethylamino)phenyl]-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3S)-3-[4-(dimethylamino)phenyl]-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 382.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3S)-3-[4-(dimethylamino)phenyl]-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 23615136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).