methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate

C27H28N2O7 — CID 143560120

IUPACmethyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
SMILESCOC(=O)C(Cc1ccc(OC)cc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H28N2O7/c1-33-23-15-13-20(14-16-23)17-24(25(30)34-2)29(27(32)36-19-22-11-7-4-8-12-22)28-26(31)35-18-21-9-5-3-6-10-21/h3-16,24H,17-19H2,1-2H3,(H,28,31)
InChIKeyVRTZIULPYIMYFN-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.26
Rot. Bonds9

About methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate

methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate (PubChem CID 143560120) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
PubChem CID143560120
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Namemethyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
SMILESCOC(=O)C(Cc1ccc(OC)cc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H28N2O7/c1-33-23-15-13-20(14-16-23)17-24(25(30)34-2)29(27(32)36-19-22-11-7-4-8-12-22)28-26(31)35-18-21-9-5-3-6-10-21/h3-16,24H,17-19H2,1-2H3,(H,28,31)
InChIKeyVRTZIULPYIMYFN-UHFFFAOYSA-N
XLogP4.26
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 67381463
methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 70072973
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
phenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 101057216
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
benzyl N-[[(2S)-3-oxo-1-phenylbutan-2-yl]-(3-phenylpropanoyl)amino]carbamate
CID 139683849
benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 122224620
methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 135082555
methyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 56642546
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate?
The IUPAC name of methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate (CID 143560120) is methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate.
What is the SMILES notation for methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate?
The canonical SMILES for methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate is COC(=O)C(Cc1ccc(OC)cc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate?
The InChIKey is VRTZIULPYIMYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-33-23-15-13-20(14-16-23)17-24(25(30)34-2)29(27(32)36-19-22-11-7-4-8-12-22)28-26(31)35-18-21-9-5-3-6-10-21/h3-16,24H,17-19H2,1-2H3,(H,28,31).
What are the key properties of methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate?
methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate has a molecular weight of 492.53 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate is sourced from PubChem (CID 143560120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).