methyl (2R,3S)-2-acetamido-3-acetyloxy-2-methyl-3-phenylpropanoate

C15H19NO5 — CID 40521530

IUPACmethyl (2R,3S)-2-acetamido-3-acetyloxy-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@](C)(NC(C)=O)[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C15H19NO5/c1-10(17)16-15(3,14(19)20-4)13(21-11(2)18)12-8-6-5-7-9-12/h5-9,13H,1-4H3,(H,16,17)/t13-,15+/m0/s1
InChIKeyZZWQGUORGXGAQI-DZGCQCFKSA-N
MW293.32 g/mol
LogP1.36
Rot. Bonds5

About methyl (2R,3S)-2-acetamido-3-acetyloxy-2-methyl-3-phenylpropanoate

methyl (2R,3S)-2-acetamido-3-acetyloxy-2-methyl-3-phenylpropanoate (PubChem CID 40521530) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl (2R,3S)-2-acetamido-3-acetyloxy-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-acetamido-3-acetyloxy-2-methyl-3-phenylpropanoate
PubChem CID40521530
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Namemethyl (2R,3S)-2-acetamido-3-acetyloxy-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@](C)(NC(C)=O)[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C15H19NO5/c1-10(17)16-15(3,14(19)20-4)13(21-11(2)18)12-8-6-5-7-9-12/h5-9,13H,1-4H3,(H,16,17)/t13-,15+/m0/s1
InChIKeyZZWQGUORGXGAQI-DZGCQCFKSA-N
XLogP1.36
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate
CID 3841586
(4-acetamido-2,2-dichloro-4-methyl-3-oxo-1-phenylpentyl) acetate
CID 10247919
bis(2,2-dimethyl-1-phenylpropyl) carbonate
CID 139502993
4-methoxy-3,3-dimethyl-4-phenylbutan-2-one
CID 10420523
(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-acetyloxy-2,2-dimethyl-3-phenylpropanoate
CID 10983310
3-methoxy-2,2-dimethyl-1,3-diphenylpropan-1-one
CID 100923277
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
1-methoxy-2-methylbenzene;methyl 2-acetamido-2,3-dimethylpentanoate
CID 174335158
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium
CID 24833445
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-acetamido-3-acetyloxy-2-methyl-3-phenylpropanoate?
The IUPAC name of methyl (2R,3S)-2-acetamido-3-acetyloxy-2-methyl-3-phenylpropanoate (CID 40521530) is methyl (2R,3S)-2-acetamido-3-acetyloxy-2-methyl-3-phenylpropanoate.
What is the SMILES notation for methyl (2R,3S)-2-acetamido-3-acetyloxy-2-methyl-3-phenylpropanoate?
The canonical SMILES for methyl (2R,3S)-2-acetamido-3-acetyloxy-2-methyl-3-phenylpropanoate is COC(=O)[C@](C)(NC(C)=O)[C@@H](OC(C)=O)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-acetamido-3-acetyloxy-2-methyl-3-phenylpropanoate?
The InChIKey is ZZWQGUORGXGAQI-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H19NO5/c1-10(17)16-15(3,14(19)20-4)13(21-11(2)18)12-8-6-5-7-9-12/h5-9,13H,1-4H3,(H,16,17)/t13-,15+/m0/s1.
What are the key properties of methyl (2R,3S)-2-acetamido-3-acetyloxy-2-methyl-3-phenylpropanoate?
methyl (2R,3S)-2-acetamido-3-acetyloxy-2-methyl-3-phenylpropanoate has a molecular weight of 293.32 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-acetamido-3-acetyloxy-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 40521530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).