3-[2-(3-methylphenyl)ethyl-phenylmethoxycarbonylamino]propanoate

C20H22NO4- — CID 59360918

IUPAC3-[2-(3-methylphenyl)ethyl-phenylmethoxycarbonylamino]propanoate
SMILESCc1cccc(CCN(CCC(=O)[O-])C(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H23NO4/c1-16-6-5-9-17(14-16)10-12-21(13-11-19(22)23)20(24)25-15-18-7-3-2-4-8-18/h2-9,14H,10-13,15H2,1H3,(H,22,23)/p-1
InChIKeyZRSDUFUGDSRSFY-UHFFFAOYSA-M
MW340.40 g/mol
LogP2.32
Rot. Bonds8

About 3-[2-(3-methylphenyl)ethyl-phenylmethoxycarbonylamino]propanoate

3-[2-(3-methylphenyl)ethyl-phenylmethoxycarbonylamino]propanoate (PubChem CID 59360918) has the molecular formula C20H22NO4- and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[2-(3-methylphenyl)ethyl-phenylmethoxycarbonylamino]propanoate.

Molecular Properties

Compound Name3-[2-(3-methylphenyl)ethyl-phenylmethoxycarbonylamino]propanoate
PubChem CID59360918
Molecular FormulaC20H22NO4-
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name3-[2-(3-methylphenyl)ethyl-phenylmethoxycarbonylamino]propanoate
SMILESCc1cccc(CCN(CCC(=O)[O-])C(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H23NO4/c1-16-6-5-9-17(14-16)10-12-21(13-11-19(22)23)20(24)25-15-18-7-3-2-4-8-18/h2-9,14H,10-13,15H2,1H3,(H,22,23)/p-1
InChIKeyZRSDUFUGDSRSFY-UHFFFAOYSA-M
XLogP2.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(2-phenylethyl)-N-propylcarbamate
CID 141214561
benzyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 130156986
benzyl 3-(3-methylphenyl)-2-oxopropanoate
CID 18370861
[methyl(phenylmethoxycarbonyl)amino] 3-methylbenzoate
CID 174511037
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
2-[methyl-[2-(3-methylphenyl)ethyl]amino]-2-oxoacetic acid
CID 82127746
4-(3-methylphenyl)-2-oxobutanoic acid
CID 82185755
benzyl N-(2-phenylethyl)-N-prop-2-enylcarbamate
CID 102443361
benzyl N-[2-(3-amino-4-phenylmethoxyphenyl)ethyl]-N-[2-[cyclohexyl-[3-[2-phenylethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]ethyl]carbamate
CID 59224594
benzyl N-[3-[cycloheptyl(2-oxoethyl)amino]-3-oxopropyl]-N-(2-phenylethyl)carbamate
CID 59224555
benzyl N-[3-[cyclohexyl(2-oxoethyl)amino]-3-oxopropyl]-N-(2-phenylethyl)carbamate
CID 59224565
methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate
CID 115232585

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylphenyl)ethyl-phenylmethoxycarbonylamino]propanoate?
The IUPAC name of 3-[2-(3-methylphenyl)ethyl-phenylmethoxycarbonylamino]propanoate (CID 59360918) is 3-[2-(3-methylphenyl)ethyl-phenylmethoxycarbonylamino]propanoate.
What is the SMILES notation for 3-[2-(3-methylphenyl)ethyl-phenylmethoxycarbonylamino]propanoate?
The canonical SMILES for 3-[2-(3-methylphenyl)ethyl-phenylmethoxycarbonylamino]propanoate is Cc1cccc(CCN(CCC(=O)[O-])C(=O)OCc2ccccc2)c1.
What is the InChIKey of 3-[2-(3-methylphenyl)ethyl-phenylmethoxycarbonylamino]propanoate?
The InChIKey is ZRSDUFUGDSRSFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23NO4/c1-16-6-5-9-17(14-16)10-12-21(13-11-19(22)23)20(24)25-15-18-7-3-2-4-8-18/h2-9,14H,10-13,15H2,1H3,(H,22,23)/p-1.
What are the key properties of 3-[2-(3-methylphenyl)ethyl-phenylmethoxycarbonylamino]propanoate?
3-[2-(3-methylphenyl)ethyl-phenylmethoxycarbonylamino]propanoate has a molecular weight of 340.40 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylphenyl)ethyl-phenylmethoxycarbonylamino]propanoate is sourced from PubChem (CID 59360918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).