methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate

C15H19NO6 — CID 11565804

IUPACmethyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(OC)c(OC(C)=O)c1)NC(C)=O
InChIInChI=1S/C15H19NO6/c1-9(17)16-12(15(19)21-4)7-11-5-6-13(20-3)14(8-11)22-10(2)18/h5-6,8,12H,7H2,1-4H3,(H,16,17)/t12-/m1/s1
InChIKeyPFEOFBWQFLUTLK-GFCCVEGCSA-N
MW309.32 g/mol
LogP0.84
Rot. Bonds6

About methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate

methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate (PubChem CID 11565804) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
PubChem CID11565804
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Namemethyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(OC)c(OC(C)=O)c1)NC(C)=O
InChIInChI=1S/C15H19NO6/c1-9(17)16-12(15(19)21-4)7-11-5-6-13(20-3)14(8-11)22-10(2)18/h5-6,8,12H,7H2,1-4H3,(H,16,17)/t12-/m1/s1
InChIKeyPFEOFBWQFLUTLK-GFCCVEGCSA-N
XLogP0.84
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 24738427
methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate
CID 591170
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788073
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
CID 170883282
[1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclohexyl]azanium chloride
CID 24738432
methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
CID 68616290
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl 2-acetamido-3-(8,9-dimethoxy-6-oxobenzo[c]chromen-2-yl)propanoate
CID 11133103
(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 57012608
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate (CID 11565804) is methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate is COC(=O)[C@@H](Cc1ccc(OC)c(OC(C)=O)c1)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate?
The InChIKey is PFEOFBWQFLUTLK-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19NO6/c1-9(17)16-12(15(19)21-4)7-11-5-6-13(20-3)14(8-11)22-10(2)18/h5-6,8,12H,7H2,1-4H3,(H,16,17)/t12-/m1/s1.
What are the key properties of methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate?
methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate has a molecular weight of 309.32 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate is sourced from PubChem (CID 11565804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).