diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate

C18H25NO7 — CID 7323007

IUPACdiethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)N[C@H](c1ccc(OC)cc1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H25NO7/c1-5-24-16(20)14(17(21)25-6-2)15(19-18(22)26-7-3)12-8-10-13(23-4)11-9-12/h8-11,14-15H,5-7H2,1-4H3,(H,19,22)/t15-/m1/s1
InChIKeyNMKWGZMXCDQCLY-OAHLLOKOSA-N
MW367.40 g/mol
LogP2.22
Rot. Bonds9

About diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate

diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate (PubChem CID 7323007) has the molecular formula C18H25NO7 and a molecular weight of 367.40 g/mol. Its IUPAC name is diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate
PubChem CID7323007
Molecular FormulaC18H25NO7
Molecular Weight367.40 g/mol
Exact Mass367.16
IUPAC Namediethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)N[C@H](c1ccc(OC)cc1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H25NO7/c1-5-24-16(20)14(17(21)25-6-2)15(19-18(22)26-7-3)12-8-10-13(23-4)11-9-12/h8-11,14-15H,5-7H2,1-4H3,(H,19,22)/t15-/m1/s1
InChIKeyNMKWGZMXCDQCLY-OAHLLOKOSA-N
XLogP2.22
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 53405903
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909
[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]-methoxyphosphinic acid
CID 102076631
ethoxy-[(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]phosphinic acid
CID 102076632
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate
CID 71579305
diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-(4-methoxyphenyl)methyl]propanedioate
CID 177389258
ethyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 86017823
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate
CID 102207453
ethyl 2-(4-methoxyphenyl)-2-(propylamino)acetate
CID 60795637
ethyl 2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoate
CID 81370863

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate (CID 7323007) is diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate is CCOC(=O)N[C@H](c1ccc(OC)cc1)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate?
The InChIKey is NMKWGZMXCDQCLY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25NO7/c1-5-24-16(20)14(17(21)25-6-2)15(19-18(22)26-7-3)12-8-10-13(23-4)11-9-12/h8-11,14-15H,5-7H2,1-4H3,(H,19,22)/t15-/m1/s1.
What are the key properties of diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate?
diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate has a molecular weight of 367.40 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 7323007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).