(2R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-tert-butyl-4-oxobutanoic acid

C25H29NO5 — CID 175148741

IUPAC(2R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-tert-butyl-4-oxobutanoic acid
SMILESCC(C)(C)[C@H](C(=O)O)C(Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C25H29NO5/c1-25(2,3)21(23(28)29)20(15-18-12-8-5-9-13-18)22(27)26-19(16-31-24(26)30)14-17-10-6-4-7-11-17/h4-13,19-21H,14-16H2,1-3H3,(H,28,29)/t19-,20?,21-/m0/s1
InChIKeyYYZQMVQEGCUMDM-YSTUSHMSSA-N
MW423.51 g/mol
LogP4.18
Rot. Bonds7

About (2R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-tert-butyl-4-oxobutanoic acid

(2R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-tert-butyl-4-oxobutanoic acid (PubChem CID 175148741) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (2R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-tert-butyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-tert-butyl-4-oxobutanoic acid
PubChem CID175148741
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name(2R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-tert-butyl-4-oxobutanoic acid
SMILESCC(C)(C)[C@H](C(=O)O)C(Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C25H29NO5/c1-25(2,3)21(23(28)29)20(15-18-12-8-5-9-13-18)22(27)26-19(16-31-24(26)30)14-17-10-6-4-7-11-17/h4-13,19-21H,14-16H2,1-3H3,(H,28,29)/t19-,20?,21-/m0/s1
InChIKeyYYZQMVQEGCUMDM-YSTUSHMSSA-N
XLogP4.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-tert-butyl-6,6,6-trifluorohexanoic acid
CID 118126669
(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride
CID 173180549
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
(4R)-4-benzyl-3-[(2S,3S)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-1,3-oxazolidin-2-one
CID 67877117
tert-butyl N-benzyl-N-[(2R,3S)-3-benzyl-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-hydroxy-4-oxobutyl]carbamate
CID 22842640
3-benzyl-4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-oxobutanoic acid
CID 22397352
methyl (2S,3R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-hydroxy-2-methyl-4-oxobutanoate
CID 102002465
(4R)-4-benzyl-3-[(2S,3R)-2-benzyl-4-(benzylamino)-3-hydroxybutanoyl]-1,3-oxazolidin-2-one;hydrochloride
CID 67914935

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-tert-butyl-4-oxobutanoic acid?
The IUPAC name of (2R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-tert-butyl-4-oxobutanoic acid (CID 175148741) is (2R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-tert-butyl-4-oxobutanoic acid.
What is the SMILES notation for (2R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-tert-butyl-4-oxobutanoic acid?
The canonical SMILES for (2R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-tert-butyl-4-oxobutanoic acid is CC(C)(C)[C@H](C(=O)O)C(Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (2R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-tert-butyl-4-oxobutanoic acid?
The InChIKey is YYZQMVQEGCUMDM-YSTUSHMSSA-N. The full InChI is InChI=1S/C25H29NO5/c1-25(2,3)21(23(28)29)20(15-18-12-8-5-9-13-18)22(27)26-19(16-31-24(26)30)14-17-10-6-4-7-11-17/h4-13,19-21H,14-16H2,1-3H3,(H,28,29)/t19-,20?,21-/m0/s1.
What are the key properties of (2R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-tert-butyl-4-oxobutanoic acid?
(2R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-tert-butyl-4-oxobutanoic acid has a molecular weight of 423.51 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-tert-butyl-4-oxobutanoic acid is sourced from PubChem (CID 175148741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).