methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate

C20H22N2O6 — CID 130148530

IUPACmethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(CNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O6/c1-26-18(23)17(22-20(25)28-14-16-10-6-3-7-11-16)12-21-19(24)27-13-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,21,24)(H,22,25)
InChIKeyHLHBUEXATYDQOS-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.38
Rot. Bonds8

About methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate

methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate (PubChem CID 130148530) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
PubChem CID130148530
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Namemethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(CNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O6/c1-26-18(23)17(22-20(25)28-14-16-10-6-3-7-11-16)12-21-19(24)27-13-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,21,24)(H,22,25)
InChIKeyHLHBUEXATYDQOS-UHFFFAOYSA-N
XLogP2.38
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2,3-bis(phenylmethoxycarbonylamino)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

methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
(2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 89488315
methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-methylpropanoylamino)propanoate
CID 10555280
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
CID 10887775
CID 10887775

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate (CID 130148530) is methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate is COC(=O)C(CNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate?
The InChIKey is HLHBUEXATYDQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-26-18(23)17(22-20(25)28-14-16-10-6-3-7-11-16)12-21-19(24)27-13-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,21,24)(H,22,25).
What are the key properties of methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate?
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate has a molecular weight of 386.40 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 130148530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).