phenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate

C25H24N2O6 — CID 101057216

IUPACphenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
SMILESCC(C(=O)Oc1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H24N2O6/c1-19(23(28)33-22-15-9-4-10-16-22)27(25(30)32-18-21-13-7-3-8-14-21)26-24(29)31-17-20-11-5-2-6-12-20/h2-16,19H,17-18H2,1H3,(H,26,29)
InChIKeyVRADUZNTTRKWRQ-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.46
Rot. Bonds7

About phenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate

phenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate (PubChem CID 101057216) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is phenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate.

Molecular Properties

Compound Namephenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
PubChem CID101057216
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Namephenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
SMILESCC(C(=O)Oc1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H24N2O6/c1-19(23(28)33-22-15-9-4-10-16-22)27(25(30)32-18-21-13-7-3-8-14-21)26-24(29)31-17-20-11-5-2-6-12-20/h2-16,19H,17-18H2,1H3,(H,26,29)
InChIKeyVRADUZNTTRKWRQ-UHFFFAOYSA-N
XLogP4.46
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate
CID 102125378
benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 122224620
methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 143560120
ethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate
CID 102125371
phenyl (2R)-2-[2-(phenylmethoxycarbonylamino)ethylamino]propanoate
CID 175023346
benzyl N-[(2S)-1-indazol-2-yl-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 132941118
phenyl 2-phenylmethoxypropanoate
CID 15731819
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
benzyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 102230944
benzyl N-[(E,2R,3S)-3-hydroxydodec-5-en-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 138975754
benzyl N-[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 102230942
benzyl N-(N-phenylanilino)carbamate
CID 71360694

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate?
The IUPAC name of phenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate (CID 101057216) is phenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate.
What is the SMILES notation for phenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate?
The canonical SMILES for phenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate is CC(C(=O)Oc1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of phenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate?
The InChIKey is VRADUZNTTRKWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-19(23(28)33-22-15-9-4-10-16-22)27(25(30)32-18-21-13-7-3-8-14-21)26-24(29)31-17-20-11-5-2-6-12-20/h2-16,19H,17-18H2,1H3,(H,26,29).
What are the key properties of phenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate?
phenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate has a molecular weight of 448.48 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate is sourced from PubChem (CID 101057216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).