ethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H25NO7 — CID 11245557

IUPACethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C18H25NO7/c1-6-24-16(22)15(21)14(19-17(23)26-18(3,4)5)12-7-9-13(10-8-12)25-11(2)20/h7-10,14-15,21H,6H2,1-5H3,(H,19,23)/t14-,15-/m1/s1
InChIKeyIQCGIBYYGQDJSK-HUUCEWRRSA-N
MW367.40 g/mol
LogP2.10
Rot. Bonds6

About ethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11245557) has the molecular formula C18H25NO7 and a molecular weight of 367.40 g/mol. Its IUPAC name is ethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID11245557
Molecular FormulaC18H25NO7
Molecular Weight367.40 g/mol
Exact Mass367.16
IUPAC Nameethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C18H25NO7/c1-6-24-16(22)15(21)14(19-17(23)26-18(3,4)5)12-7-9-13(10-8-12)25-11(2)20/h7-10,14-15,21H,6H2,1-5H3,(H,19,23)/t14-,15-/m1/s1
InChIKeyIQCGIBYYGQDJSK-HUUCEWRRSA-N
XLogP2.10
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate 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

Esmolol
CID 59768
Cytoxazone
CID 10082313
Esmolol acid
CID 133620
3-Ethoxycarbonylamino-3-(4-methoxy-phenyl)-propionic acid
CID 650406
3-(4-Ethoxyphenyl)-3-[(phenoxyacetyl)amino]propanoic acid
CID 3237068
4-Methoxy-beta-[(2-phenylacetyl)amino]benzenepropanoic acid
CID 3237759
beta-[(Cyclohexylcarbonyl)amino]-4-methoxybenzenepropanoic acid
CID 3239143
3-(4-Ethoxy-3-methoxyphenyl)-3-[(phenoxyacetyl)amino]propanoic acid
CID 3380102
Benzenepropanoic acid, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-,ethyl ester
CID 157736
N-[(1R)-2-hydroxy-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylacetamide
CID 69925894
3-[(Phenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 4178029
3-(4-Ethoxyphenyl)-3-(2-phenylbutanoylamino)propanoic acid
CID 5038463

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11245557) is ethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c1ccc(OC(C)=O)cc1.
What is the InChIKey of ethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is IQCGIBYYGQDJSK-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H25NO7/c1-6-24-16(22)15(21)14(19-17(23)26-18(3,4)5)12-7-9-13(10-8-12)25-11(2)20/h7-10,14-15,21H,6H2,1-5H3,(H,19,23)/t14-,15-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 367.40 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11245557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).