[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C27H27NO7 — CID 55935826

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c(OC)c1
InChIInChI=1S/C27H27NO7/c1-32-21-13-14-22(25(16-21)33-2)24(29)18-34-26(30)23(15-19-9-5-3-6-10-19)28-27(31)35-17-20-11-7-4-8-12-20/h3-14,16,23H,15,17-18H2,1-2H3,(H,28,31)/t23-/m0/s1
InChIKeyBDAGBDOZADFXOH-QHCPKHFHSA-N
MW477.51 g/mol
LogP3.97
Rot. Bonds11

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 55935826) has the molecular formula C27H27NO7 and a molecular weight of 477.51 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID55935826
Molecular FormulaC27H27NO7
Molecular Weight477.51 g/mol
Exact Mass477.18
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c(OC)c1
InChIInChI=1S/C27H27NO7/c1-32-21-13-14-22(25(16-21)33-2)24(29)18-34-26(30)23(15-19-9-5-3-6-10-19)28-27(31)35-17-20-11-7-4-8-12-20/h3-14,16,23H,15,17-18H2,1-2H3,(H,28,31)/t23-/m0/s1
InChIKeyBDAGBDOZADFXOH-QHCPKHFHSA-N
XLogP3.97
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 42970439
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 16564846
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
(E)-3-[2-methoxy-4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]prop-2-enoic acid
CID 102068214
methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 135082555
[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 98418794
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
(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
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-acetamido-3-phenylpropanoate
CID 7371261

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 55935826) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is COc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is BDAGBDOZADFXOH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27NO7/c1-32-21-13-14-22(25(16-21)33-2)24(29)18-34-26(30)23(15-19-9-5-3-6-10-19)28-27(31)35-17-20-11-7-4-8-12-20/h3-14,16,23H,15,17-18H2,1-2H3,(H,28,31)/t23-/m0/s1.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 477.51 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 55935826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).