2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid

C21H23NO4 — CID 103740479

IUPAC2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid
SMILESCCN(C(=O)OCc1ccccc1)C(C(=O)O)c1cccc(C2CC2)c1
InChIInChI=1S/C21H23NO4/c1-2-22(21(25)26-14-15-7-4-3-5-8-15)19(20(23)24)18-10-6-9-17(13-18)16-11-12-16/h3-10,13,16,19H,2,11-12,14H2,1H3,(H,23,24)
InChIKeyUMCZJAUBCZMCGG-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.35
Rot. Bonds7

About 2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid

2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid (PubChem CID 103740479) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid
PubChem CID103740479
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid
SMILESCCN(C(=O)OCc1ccccc1)C(C(=O)O)c1cccc(C2CC2)c1
InChIInChI=1S/C21H23NO4/c1-2-22(21(25)26-14-15-7-4-3-5-8-15)19(20(23)24)18-10-6-9-17(13-18)16-11-12-16/h3-10,13,16,19H,2,11-12,14H2,1H3,(H,23,24)
InChIKeyUMCZJAUBCZMCGG-UHFFFAOYSA-N
XLogP4.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid (CID 103740479) is 2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid is CCN(C(=O)OCc1ccccc1)C(C(=O)O)c1cccc(C2CC2)c1.
What is the InChIKey of 2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid?
The InChIKey is UMCZJAUBCZMCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-2-22(21(25)26-14-15-7-4-3-5-8-15)19(20(23)24)18-10-6-9-17(13-18)16-11-12-16/h3-10,13,16,19H,2,11-12,14H2,1H3,(H,23,24).
What are the key properties of 2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid?
2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid has a molecular weight of 353.42 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 103740479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).