ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate

C21H24N2O6 — CID 130151248

IUPACethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)C(CNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O6/c1-2-27-19(24)18(23-21(26)29-15-17-11-7-4-8-12-17)13-22-20(25)28-14-16-9-5-3-6-10-16/h3-12,18H,2,13-15H2,1H3,(H,22,25)(H,23,26)
InChIKeyMBQOYUCDYWAMQM-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.77
Rot. Bonds9

About ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate

ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate (PubChem CID 130151248) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
PubChem CID130151248
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Nameethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)C(CNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O6/c1-2-27-19(24)18(23-21(26)29-15-17-11-7-4-8-12-17)13-22-20(25)28-14-16-9-5-3-6-10-16/h3-12,18H,2,13-15H2,1H3,(H,22,25)(H,23,26)
InChIKeyMBQOYUCDYWAMQM-UHFFFAOYSA-N
XLogP2.77
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
CID 57360885
benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate
CID 174458411
ethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 100985516
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
CID 143293600

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate (CID 130151248) is ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate is CCOC(=O)C(CNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate?
The InChIKey is MBQOYUCDYWAMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-2-27-19(24)18(23-21(26)29-15-17-11-7-4-8-12-17)13-22-20(25)28-14-16-9-5-3-6-10-16/h3-12,18H,2,13-15H2,1H3,(H,22,25)(H,23,26).
What are the key properties of ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate?
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate has a molecular weight of 400.43 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 130151248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).