2-methylpropyl 3-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate

C27H34N2O8 — CID 166820857

IUPAC2-methylpropyl 3-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
SMILESCCOC(=O)COc1ccc(CC(NC(=O)CNC(=O)OCc2ccccc2)C(=O)OCC(C)C)cc1
InChIInChI=1S/C27H34N2O8/c1-4-34-25(31)18-35-22-12-10-20(11-13-22)14-23(26(32)36-16-19(2)3)29-24(30)15-28-27(33)37-17-21-8-6-5-7-9-21/h5-13,19,23H,4,14-18H2,1-3H3,(H,28,33)(H,29,30)
InChIKeyYZUDTKGYTJMFNK-UHFFFAOYSA-N
MW514.58 g/mol
LogP2.78
Rot. Bonds14

About 2-methylpropyl 3-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate

2-methylpropyl 3-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate (PubChem CID 166820857) has the molecular formula C27H34N2O8 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-methylpropyl 3-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
PubChem CID166820857
Molecular FormulaC27H34N2O8
Molecular Weight514.58 g/mol
Exact Mass514.23
IUPAC Name2-methylpropyl 3-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
SMILESCCOC(=O)COc1ccc(CC(NC(=O)CNC(=O)OCc2ccccc2)C(=O)OCC(C)C)cc1
InChIInChI=1S/C27H34N2O8/c1-4-34-25(31)18-35-22-12-10-20(11-13-22)14-23(26(32)36-16-19(2)3)29-24(30)15-28-27(33)37-17-21-8-6-5-7-9-21/h5-13,19,23H,4,14-18H2,1-3H3,(H,28,33)(H,29,30)
InChIKeyYZUDTKGYTJMFNK-UHFFFAOYSA-N
XLogP2.78
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid
CID 129315466
[2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
CID 164714534
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 3691843
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
CID 139716314
tert-butyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 3103082
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
ethyl 2-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]-3-phenylpropanoate
CID 48680471
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
The IUPAC name of 2-methylpropyl 3-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate (CID 166820857) is 2-methylpropyl 3-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate.
What is the SMILES notation for 2-methylpropyl 3-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
The canonical SMILES for 2-methylpropyl 3-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate is CCOC(=O)COc1ccc(CC(NC(=O)CNC(=O)OCc2ccccc2)C(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 3-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
The InChIKey is YZUDTKGYTJMFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O8/c1-4-34-25(31)18-35-22-12-10-20(11-13-22)14-23(26(32)36-16-19(2)3)29-24(30)15-28-27(33)37-17-21-8-6-5-7-9-21/h5-13,19,23H,4,14-18H2,1-3H3,(H,28,33)(H,29,30).
What are the key properties of 2-methylpropyl 3-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
2-methylpropyl 3-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate has a molecular weight of 514.58 g/mol, XLogP of 2.78, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate is sourced from PubChem (CID 166820857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).