methyl (2S,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate

C19H19NO5 — CID 11110608

IUPACmethyl (2S,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate
SMILESCOC(=O)[C@@H](OC(C)=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO5/c1-13(21)25-17(19(23)24-2)16(14-9-5-3-6-10-14)20-18(22)15-11-7-4-8-12-15/h3-12,16-17H,1-2H3,(H,20,22)/t16-,17-/m0/s1
InChIKeyMBIAAINPMVBMPU-IRXDYDNUSA-N
MW341.36 g/mol
LogP2.26
Rot. Bonds6

About methyl (2S,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate

methyl (2S,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate (PubChem CID 11110608) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is methyl (2S,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate
PubChem CID11110608
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Namemethyl (2S,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate
SMILESCOC(=O)[C@@H](OC(C)=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO5/c1-13(21)25-17(19(23)24-2)16(14-9-5-3-6-10-14)20-18(22)15-11-7-4-8-12-15/h3-12,16-17H,1-2H3,(H,20,22)/t16-,17-/m0/s1
InChIKeyMBIAAINPMVBMPU-IRXDYDNUSA-N
XLogP2.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R,3S)-2-acetyloxy-3-amino-3-phenylpropanoate
CID 66701707
N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]benzamide
CID 11587624
methyl (2S)-2-benzamidopropanoate
CID 6364617
(2R,3S)-3-benzamido-3-phenyl-2-phosphanyloxypropanoic acid
CID 71168164
N-(2-hydroxy-3-oxo-1-phenylbutyl)benzamide
CID 71218694
N-[(1S,2R)-2-hydroxy-1-phenylpropyl]benzamide
CID 6934600
[(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate
CID 95560197
N-[(1R,2S,3R)-3-hydroxy-2-methyl-1,3-diphenylpropyl]benzamide
CID 134903315
methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate
CID 12042653
(2R)-3-benzamido-2-(1-ethoxyethoxy)-3-phenylpropanoic acid
CID 59033473
3-benzamido-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 175045736
[(1R,2R)-2-benzamido-1-diethoxyphosphoryl-2-phenylethyl] (2S)-2-methoxy-2-phenylacetate
CID 15475475

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate?
The IUPAC name of methyl (2S,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate (CID 11110608) is methyl (2S,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate is COC(=O)[C@@H](OC(C)=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate?
The InChIKey is MBIAAINPMVBMPU-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H19NO5/c1-13(21)25-17(19(23)24-2)16(14-9-5-3-6-10-14)20-18(22)15-11-7-4-8-12-15/h3-12,16-17H,1-2H3,(H,20,22)/t16-,17-/m0/s1.
What are the key properties of methyl (2S,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate?
methyl (2S,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate has a molecular weight of 341.36 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate is sourced from PubChem (CID 11110608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).