methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate

C20H23NO4 — CID 59585305

IUPACmethyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)OC)cc1
InChIInChI=1S/C20H23NO4/c1-3-15-9-11-16(12-10-15)13-18(19(22)24-2)21-20(23)25-14-17-7-5-4-6-8-17/h4-12,18H,3,13-14H2,1-2H3,(H,21,23)
InChIKeyHMSAASHGGHHVLU-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.26
Rot. Bonds7

About methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate

methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 59585305) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID59585305
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)OC)cc1
InChIInChI=1S/C20H23NO4/c1-3-15-9-11-16(12-10-15)13-18(19(22)24-2)21-20(23)25-14-17-7-5-4-6-8-17/h4-12,18H,3,13-14H2,1-2H3,(H,21,23)
InChIKeyHMSAASHGGHHVLU-UHFFFAOYSA-N
XLogP3.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 92643508
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006
benzyl N-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55942547

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 59585305) is methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate is CCc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)OC)cc1.
What is the InChIKey of methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is HMSAASHGGHHVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-15-9-11-16(12-10-15)13-18(19(22)24-2)21-20(23)25-14-17-7-5-4-6-8-17/h4-12,18H,3,13-14H2,1-2H3,(H,21,23).
What are the key properties of methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 341.41 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 59585305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).