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

C30H31NO8 — CID 142105828

IUPAC(3-oxo-3-phenacyloxypropyl) 3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
SMILESCOc1ccc(CC(C(=O)OCCC(=O)OCC(=O)c2ccccc2)N(C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H31NO8/c1-31(30(35)39-20-23-9-5-3-6-10-23)26(19-22-13-15-25(36-2)16-14-22)29(34)37-18-17-28(33)38-21-27(32)24-11-7-4-8-12-24/h3-16,26H,17-21H2,1-2H3
InChIKeyCMADJAGIUWZHNI-UHFFFAOYSA-N
MW533.58 g/mol
LogP4.23
Rot. Bonds13

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

(3-oxo-3-phenacyloxypropyl) 3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate (PubChem CID 142105828) has the molecular formula C30H31NO8 and a molecular weight of 533.58 g/mol. Its IUPAC name is (3-oxo-3-phenacyloxypropyl) 3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate.

Molecular Properties

Compound Name(3-oxo-3-phenacyloxypropyl) 3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
PubChem CID142105828
Molecular FormulaC30H31NO8
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Name(3-oxo-3-phenacyloxypropyl) 3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
SMILESCOc1ccc(CC(C(=O)OCCC(=O)OCC(=O)c2ccccc2)N(C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H31NO8/c1-31(30(35)39-20-23-9-5-3-6-10-23)26(19-22-13-15-25(36-2)16-14-22)29(34)37-18-17-28(33)38-21-27(32)24-11-7-4-8-12-24/h3-16,26H,17-21H2,1-2H3
InChIKeyCMADJAGIUWZHNI-UHFFFAOYSA-N
XLogP4.23
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 70072973
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
benzyl 4-(4-methoxyphenyl)-4-oxobutanoate
CID 14321218
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 143560120
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 156691133
N-ethyl-N-propan-2-ylpropan-2-amine;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 70444434
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771
(4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid
CID 101207738
benzyl (2R)-2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 57276308

Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-phenacyloxypropyl) 3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate?
The IUPAC name of (3-oxo-3-phenacyloxypropyl) 3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate (CID 142105828) is (3-oxo-3-phenacyloxypropyl) 3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate.
What is the SMILES notation for (3-oxo-3-phenacyloxypropyl) 3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate?
The canonical SMILES for (3-oxo-3-phenacyloxypropyl) 3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate is COc1ccc(CC(C(=O)OCCC(=O)OCC(=O)c2ccccc2)N(C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of (3-oxo-3-phenacyloxypropyl) 3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate?
The InChIKey is CMADJAGIUWZHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO8/c1-31(30(35)39-20-23-9-5-3-6-10-23)26(19-22-13-15-25(36-2)16-14-22)29(34)37-18-17-28(33)38-21-27(32)24-11-7-4-8-12-24/h3-16,26H,17-21H2,1-2H3.
What are the key properties of (3-oxo-3-phenacyloxypropyl) 3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate?
(3-oxo-3-phenacyloxypropyl) 3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate has a molecular weight of 533.58 g/mol, XLogP of 4.23, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-phenacyloxypropyl) 3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate is sourced from PubChem (CID 142105828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).