methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate

C20H23NO4 — CID 18736717

IUPACmethyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(C)c(C)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO4/c1-14-9-10-17(11-15(14)2)12-18(19(22)24-3)21-20(23)25-13-16-7-5-4-6-8-16/h4-11,18H,12-13H2,1-3H3,(H,21,23)
InChIKeyAROIQXYYTAONCP-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.31
Rot. Bonds6

About methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate

methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 18736717) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID18736717
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(C)c(C)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO4/c1-14-9-10-17(11-15(14)2)12-18(19(22)24-3)21-20(23)25-13-16-7-5-4-6-8-16/h4-11,18H,12-13H2,1-3H3,(H,21,23)
InChIKeyAROIQXYYTAONCP-UHFFFAOYSA-N
XLogP3.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 11596601
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066
methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135866
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
methyl (2R)-3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135996
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 18736717) is methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(Cc1ccc(C)c(C)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is AROIQXYYTAONCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14-9-10-17(11-15(14)2)12-18(19(22)24-3)21-20(23)25-13-16-7-5-4-6-8-16/h4-11,18H,12-13H2,1-3H3,(H,21,23).
What are the key properties of methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 341.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 18736717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).