(2S,3S)-3-(dibenzylamino)-5-methyl-2-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyl)oxyhexanoic acid

C29H40N2O5 — CID 14945801

IUPAC(2S,3S)-3-(dibenzylamino)-5-methyl-2-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyl)oxyhexanoic acid
SMILESCC(C)C[C@@H]([C@H](OC(=O)N1C(C)(C)COC1(C)C)C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H40N2O5/c1-21(2)17-24(25(26(32)33)36-27(34)31-28(3,4)20-35-29(31,5)6)30(18-22-13-9-7-10-14-22)19-23-15-11-8-12-16-23/h7-16,21,24-25H,17-20H2,1-6H3,(H,32,33)/t24-,25-/m0/s1
InChIKeyFYTVACHDKVDHBJ-DQEYMECFSA-N
MW496.65 g/mol
LogP5.54
Rot. Bonds10

About (2S,3S)-3-(dibenzylamino)-5-methyl-2-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyl)oxyhexanoic acid

(2S,3S)-3-(dibenzylamino)-5-methyl-2-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyl)oxyhexanoic acid (PubChem CID 14945801) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 g/mol. Its IUPAC name is (2S,3S)-3-(dibenzylamino)-5-methyl-2-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyl)oxyhexanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-(dibenzylamino)-5-methyl-2-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyl)oxyhexanoic acid
PubChem CID14945801
Molecular FormulaC29H40N2O5
Molecular Weight496.65 g/mol
Exact Mass496.29
IUPAC Name(2S,3S)-3-(dibenzylamino)-5-methyl-2-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyl)oxyhexanoic acid
SMILESCC(C)C[C@@H]([C@H](OC(=O)N1C(C)(C)COC1(C)C)C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H40N2O5/c1-21(2)17-24(25(26(32)33)36-27(34)31-28(3,4)20-35-29(31,5)6)30(18-22-13-9-7-10-14-22)19-23-15-11-8-12-16-23/h7-16,21,24-25H,17-20H2,1-6H3,(H,32,33)/t24-,25-/m0/s1
InChIKeyFYTVACHDKVDHBJ-DQEYMECFSA-N
XLogP5.54
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-3-(dibenzylamino)-5-methyl-2-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyl)oxyhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 10969286
Kfjhdoczcbpxqe-nvqxnpdnsa-
CID 21673038
Kfjhdoczcbpxqe-bkmjkugqsa-
CID 21673039
[(2R)-4-(dibenzylamino)-1-methoxy-1-oxobutan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 11812680
(4S,5R)-4-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
CID 15276492
(4S,5R)-3-tert-butoxycarbonyl-2,2-dimethyl-4-(2,4-difluorophenyl)-5-oxazolidinecarboxylic acid
CID 15276496
(4S,5R)-4-(3-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
CID 15276497
4-(2-Fluorophenyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid
CID 21715907
4-(4-Fluorophenyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid
CID 21715909
(4S,5R)-4-(2-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
CID 54180500
(4S)-3-benzoyl-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 69919166
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5S)-2-oxo-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-5-carboxylate
CID 10948743

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(dibenzylamino)-5-methyl-2-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyl)oxyhexanoic acid?
The IUPAC name of (2S,3S)-3-(dibenzylamino)-5-methyl-2-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyl)oxyhexanoic acid (CID 14945801) is (2S,3S)-3-(dibenzylamino)-5-methyl-2-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyl)oxyhexanoic acid.
What is the SMILES notation for (2S,3S)-3-(dibenzylamino)-5-methyl-2-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyl)oxyhexanoic acid?
The canonical SMILES for (2S,3S)-3-(dibenzylamino)-5-methyl-2-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyl)oxyhexanoic acid is CC(C)C[C@@H]([C@H](OC(=O)N1C(C)(C)COC1(C)C)C(=O)O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3S)-3-(dibenzylamino)-5-methyl-2-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyl)oxyhexanoic acid?
The InChIKey is FYTVACHDKVDHBJ-DQEYMECFSA-N. The full InChI is InChI=1S/C29H40N2O5/c1-21(2)17-24(25(26(32)33)36-27(34)31-28(3,4)20-35-29(31,5)6)30(18-22-13-9-7-10-14-22)19-23-15-11-8-12-16-23/h7-16,21,24-25H,17-20H2,1-6H3,(H,32,33)/t24-,25-/m0/s1.
What are the key properties of (2S,3S)-3-(dibenzylamino)-5-methyl-2-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyl)oxyhexanoic acid?
(2S,3S)-3-(dibenzylamino)-5-methyl-2-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyl)oxyhexanoic acid has a molecular weight of 496.65 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(dibenzylamino)-5-methyl-2-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyl)oxyhexanoic acid is sourced from PubChem (CID 14945801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).