dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate

C25H23NO6 — CID 10873729

IUPACdibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
SMILESO=C(NC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H23NO6/c27-23(30-16-19-10-4-1-5-11-19)22(24(28)31-17-20-12-6-2-7-13-20)26-25(29)32-18-21-14-8-3-9-15-21/h1-15,22H,16-18H2,(H,26,29)
InChIKeyHANRCQGVIPJCGA-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.77
Rot. Bonds9

About dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate

dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate (PubChem CID 10873729) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate.

Molecular Properties

Compound Namedibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
PubChem CID10873729
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Namedibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
SMILESO=C(NC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H23NO6/c27-23(30-16-19-10-4-1-5-11-19)22(24(28)31-17-20-12-6-2-7-13-20)26-25(29)32-18-21-14-8-3-9-15-21/h1-15,22H,16-18H2,(H,26,29)
InChIKeyHANRCQGVIPJCGA-UHFFFAOYSA-N
XLogP3.77
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.77
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'}

Analyze dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate 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

benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid
CID 126547050
benzyl 2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780335
benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780336
benzyl N-[hydroxy-(2-methoxyphenyl)methyl]carbamate
CID 10755704
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
benzyl N-[(1R)-1-fluoro-2-phenylethyl]carbamate
CID 11346335
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]carbamate
CID 27308455

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate?
The IUPAC name of dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate (CID 10873729) is dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate.
What is the SMILES notation for dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate?
The canonical SMILES for dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate is O=C(NC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate?
The InChIKey is HANRCQGVIPJCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6/c27-23(30-16-19-10-4-1-5-11-19)22(24(28)31-17-20-12-6-2-7-13-20)26-25(29)32-18-21-14-8-3-9-15-21/h1-15,22H,16-18H2,(H,26,29).
What are the key properties of dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate?
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate has a molecular weight of 433.46 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate is sourced from PubChem (CID 10873729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).