dimethyl 2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]propanedioate

C20H21NO6 — CID 16759399

IUPACdimethyl 2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NO6/c1-25-18(22)16(19(23)26-2)17(15-11-7-4-8-12-15)21-20(24)27-13-14-9-5-3-6-10-14/h3-12,16-17H,13H2,1-2H3,(H,21,24)/t17-/m0/s1
InChIKeyIMAQJHYOJKXMKU-KRWDZBQOSA-N
MW371.39 g/mol
LogP2.62
Rot. Bonds7

About dimethyl 2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]propanedioate

dimethyl 2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]propanedioate (PubChem CID 16759399) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is dimethyl 2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]propanedioate
PubChem CID16759399
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Namedimethyl 2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NO6/c1-25-18(22)16(19(23)26-2)17(15-11-7-4-8-12-15)21-20(24)27-13-14-9-5-3-6-10-14/h3-12,16-17H,13H2,1-2H3,(H,21,24)/t17-/m0/s1
InChIKeyIMAQJHYOJKXMKU-KRWDZBQOSA-N
XLogP2.62
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]propanedioate (CID 16759399) is dimethyl 2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]propanedioate?
The InChIKey is IMAQJHYOJKXMKU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21NO6/c1-25-18(22)16(19(23)26-2)17(15-11-7-4-8-12-15)21-20(24)27-13-14-9-5-3-6-10-14/h3-12,16-17H,13H2,1-2H3,(H,21,24)/t17-/m0/s1.
What are the key properties of dimethyl 2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]propanedioate?
dimethyl 2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]propanedioate has a molecular weight of 371.39 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]propanedioate is sourced from PubChem (CID 16759399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).