(2R)-2-acetamido-3-(4-benzoyloxy-3-methoxyphenyl)propanoate

C19H18NO6- — CID 7056901

IUPAC(2R)-2-acetamido-3-(4-benzoyloxy-3-methoxyphenyl)propanoate
SMILESCOc1cc(C[C@@H](NC(C)=O)C(=O)[O-])ccc1OC(=O)c1ccccc1
InChIInChI=1S/C19H19NO6/c1-12(21)20-15(18(22)23)10-13-8-9-16(17(11-13)25-2)26-19(24)14-6-4-3-5-7-14/h3-9,11,15H,10H2,1-2H3,(H,20,21)(H,22,23)/p-1/t15-/m1/s1
InChIKeyHZRQRAWSGXDEDM-OAHLLOKOSA-M
MW356.35 g/mol
LogP0.71
Rot. Bonds7

About (2R)-2-acetamido-3-(4-benzoyloxy-3-methoxyphenyl)propanoate

(2R)-2-acetamido-3-(4-benzoyloxy-3-methoxyphenyl)propanoate (PubChem CID 7056901) has the molecular formula C19H18NO6- and a molecular weight of 356.35 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(4-benzoyloxy-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(4-benzoyloxy-3-methoxyphenyl)propanoate
PubChem CID7056901
Molecular FormulaC19H18NO6-
Molecular Weight356.35 g/mol
Exact Mass356.11
IUPAC Name(2R)-2-acetamido-3-(4-benzoyloxy-3-methoxyphenyl)propanoate
SMILESCOc1cc(C[C@@H](NC(C)=O)C(=O)[O-])ccc1OC(=O)c1ccccc1
InChIInChI=1S/C19H19NO6/c1-12(21)20-15(18(22)23)10-13-8-9-16(17(11-13)25-2)26-19(24)14-6-4-3-5-7-14/h3-9,11,15H,10H2,1-2H3,(H,20,21)(H,22,23)/p-1/t15-/m1/s1
InChIKeyHZRQRAWSGXDEDM-OAHLLOKOSA-M
XLogP0.71
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 50.71
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

(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 57012608
[4-(2-aminoethyl)-2-methoxyphenyl] benzoate
CID 14622436
[4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate
CID 162952199
[(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate
CID 146169890
methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804
methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate
CID 591170
(2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 54204153
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656
2-[(3-acetamidobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
CID 58545671
[4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
CID 58545756
(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 12681284
methyl (2R)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 720743

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(4-benzoyloxy-3-methoxyphenyl)propanoate?
The IUPAC name of (2R)-2-acetamido-3-(4-benzoyloxy-3-methoxyphenyl)propanoate (CID 7056901) is (2R)-2-acetamido-3-(4-benzoyloxy-3-methoxyphenyl)propanoate.
What is the SMILES notation for (2R)-2-acetamido-3-(4-benzoyloxy-3-methoxyphenyl)propanoate?
The canonical SMILES for (2R)-2-acetamido-3-(4-benzoyloxy-3-methoxyphenyl)propanoate is COc1cc(C[C@@H](NC(C)=O)C(=O)[O-])ccc1OC(=O)c1ccccc1.
What is the InChIKey of (2R)-2-acetamido-3-(4-benzoyloxy-3-methoxyphenyl)propanoate?
The InChIKey is HZRQRAWSGXDEDM-OAHLLOKOSA-M. The full InChI is InChI=1S/C19H19NO6/c1-12(21)20-15(18(22)23)10-13-8-9-16(17(11-13)25-2)26-19(24)14-6-4-3-5-7-14/h3-9,11,15H,10H2,1-2H3,(H,20,21)(H,22,23)/p-1/t15-/m1/s1.
What are the key properties of (2R)-2-acetamido-3-(4-benzoyloxy-3-methoxyphenyl)propanoate?
(2R)-2-acetamido-3-(4-benzoyloxy-3-methoxyphenyl)propanoate has a molecular weight of 356.35 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(4-benzoyloxy-3-methoxyphenyl)propanoate is sourced from PubChem (CID 7056901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).