propan-2-yl (3S)-3-[acetyl-(2-methoxy-3-oxo-1,4-thiazin-4-yl)amino]-2-hydroxy-4-phenylbutanoate

C20H26N2O6S — CID 91033791

IUPACpropan-2-yl (3S)-3-[acetyl-(2-methoxy-3-oxo-1,4-thiazin-4-yl)amino]-2-hydroxy-4-phenylbutanoate
SMILESCOC1SC=CN(N(C(C)=O)[C@@H](Cc2ccccc2)C(O)C(=O)OC(C)C)C1=O
InChIInChI=1S/C20H26N2O6S/c1-13(2)28-19(26)17(24)16(12-15-8-6-5-7-9-15)22(14(3)23)21-10-11-29-20(27-4)18(21)25/h5-11,13,16-17,20,24H,12H2,1-4H3/t16-,17?,20?/m0/s1
InChIKeyAIBTXGSMVXOAKH-VXESANQCSA-N
MW422.50 g/mol
LogP1.69
Rot. Bonds8

About propan-2-yl (3S)-3-[acetyl-(2-methoxy-3-oxo-1,4-thiazin-4-yl)amino]-2-hydroxy-4-phenylbutanoate

propan-2-yl (3S)-3-[acetyl-(2-methoxy-3-oxo-1,4-thiazin-4-yl)amino]-2-hydroxy-4-phenylbutanoate (PubChem CID 91033791) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is propan-2-yl (3S)-3-[acetyl-(2-methoxy-3-oxo-1,4-thiazin-4-yl)amino]-2-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-3-[acetyl-(2-methoxy-3-oxo-1,4-thiazin-4-yl)amino]-2-hydroxy-4-phenylbutanoate
PubChem CID91033791
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Namepropan-2-yl (3S)-3-[acetyl-(2-methoxy-3-oxo-1,4-thiazin-4-yl)amino]-2-hydroxy-4-phenylbutanoate
SMILESCOC1SC=CN(N(C(C)=O)[C@@H](Cc2ccccc2)C(O)C(=O)OC(C)C)C1=O
InChIInChI=1S/C20H26N2O6S/c1-13(2)28-19(26)17(24)16(12-15-8-6-5-7-9-15)22(14(3)23)21-10-11-29-20(27-4)18(21)25/h5-11,13,16-17,20,24H,12H2,1-4H3/t16-,17?,20?/m0/s1
InChIKeyAIBTXGSMVXOAKH-VXESANQCSA-N
XLogP1.69
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl (3S)-3-[acetyl-(2-methoxy-3-oxo-1,4-thiazin-4-yl)amino]-2-hydroxy-4-phenylbutanoate 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

propan-2-yl (3S)-3-[acetyl-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-2-carbonyl)-2H-pyrazin-4-yl]amino]-2-hydroxy-4-phenylbutanoate
CID 90814110
dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate
CID 14264444
propan-2-yl (2R)-2-benzyl-3-methylbutanoate
CID 89429198
propan-2-yl (2S)-2-benzyl-3-methylbutanoate
CID 132595294
(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)azanium chloride
CID 2827639
propan-2-yl (3S)-3-[acetyl-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)amino]-2-oxo-4-phenylbutanoate
CID 91457657
propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
CID 54240932
propan-2-yl 2-(chloroamino)-3-phenylpropanoate
CID 174436263
propan-2-yl (3S)-3-[acetyl-[1-acetyl-2-(2-methylpropyl)-3-oxo-5-phenyl-2H-pyrazin-4-yl]amino]-2-oxo-4-phenylbutanoate
CID 91133278
[1-hydroxy-2-[methyl(1-phenylpropan-2-yl)amino]ethyl] acetate
CID 3028283
propan-2-yl 4-[[(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate
CID 98267749
propan-2-yl 4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]amino]benzoate
CID 2981019

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-3-[acetyl-(2-methoxy-3-oxo-1,4-thiazin-4-yl)amino]-2-hydroxy-4-phenylbutanoate?
The IUPAC name of propan-2-yl (3S)-3-[acetyl-(2-methoxy-3-oxo-1,4-thiazin-4-yl)amino]-2-hydroxy-4-phenylbutanoate (CID 91033791) is propan-2-yl (3S)-3-[acetyl-(2-methoxy-3-oxo-1,4-thiazin-4-yl)amino]-2-hydroxy-4-phenylbutanoate.
What is the SMILES notation for propan-2-yl (3S)-3-[acetyl-(2-methoxy-3-oxo-1,4-thiazin-4-yl)amino]-2-hydroxy-4-phenylbutanoate?
The canonical SMILES for propan-2-yl (3S)-3-[acetyl-(2-methoxy-3-oxo-1,4-thiazin-4-yl)amino]-2-hydroxy-4-phenylbutanoate is COC1SC=CN(N(C(C)=O)[C@@H](Cc2ccccc2)C(O)C(=O)OC(C)C)C1=O.
What is the InChIKey of propan-2-yl (3S)-3-[acetyl-(2-methoxy-3-oxo-1,4-thiazin-4-yl)amino]-2-hydroxy-4-phenylbutanoate?
The InChIKey is AIBTXGSMVXOAKH-VXESANQCSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-13(2)28-19(26)17(24)16(12-15-8-6-5-7-9-15)22(14(3)23)21-10-11-29-20(27-4)18(21)25/h5-11,13,16-17,20,24H,12H2,1-4H3/t16-,17?,20?/m0/s1.
What are the key properties of propan-2-yl (3S)-3-[acetyl-(2-methoxy-3-oxo-1,4-thiazin-4-yl)amino]-2-hydroxy-4-phenylbutanoate?
propan-2-yl (3S)-3-[acetyl-(2-methoxy-3-oxo-1,4-thiazin-4-yl)amino]-2-hydroxy-4-phenylbutanoate has a molecular weight of 422.50 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-3-[acetyl-(2-methoxy-3-oxo-1,4-thiazin-4-yl)amino]-2-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 91033791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).