(2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid

C18H21NO4 — CID 57178217

IUPAC(2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid
SMILESCOc1ccc(CCN[C@@H](C(=O)O)c2ccccc2)cc1OC
InChIInChI=1S/C18H21NO4/c1-22-15-9-8-13(12-16(15)23-2)10-11-19-17(18(20)21)14-6-4-3-5-7-14/h3-9,12,17,19H,10-11H2,1-2H3,(H,20,21)/t17-/m1/s1
InChIKeyXKDVEGDGKYKUNT-QGZVFWFLSA-N
MW315.37 g/mol
LogP2.66
Rot. Bonds8

About (2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid

(2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid (PubChem CID 57178217) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid
PubChem CID57178217
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid
SMILESCOc1ccc(CCN[C@@H](C(=O)O)c2ccccc2)cc1OC
InChIInChI=1S/C18H21NO4/c1-22-15-9-8-13(12-16(15)23-2)10-11-19-17(18(20)21)14-6-4-3-5-7-14/h3-9,12,17,19H,10-11H2,1-2H3,(H,20,21)/t17-/m1/s1
InChIKeyXKDVEGDGKYKUNT-QGZVFWFLSA-N
XLogP2.66
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-2-phenylacetic acid
CID 119367699
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-phenylpropan-1-ol
CID 125467405
(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-phenylpropan-1-ol
CID 125467402
1-benzhydryl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 41327613
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 51492377
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate
CID 54530305
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 3359974
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R)-1-phenylethyl]butanediamide
CID 7301185
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 7811570
2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 66591901

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid (CID 57178217) is (2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid is COc1ccc(CCN[C@@H](C(=O)O)c2ccccc2)cc1OC.
What is the InChIKey of (2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid?
The InChIKey is XKDVEGDGKYKUNT-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21NO4/c1-22-15-9-8-13(12-16(15)23-2)10-11-19-17(18(20)21)14-6-4-3-5-7-14/h3-9,12,17,19H,10-11H2,1-2H3,(H,20,21)/t17-/m1/s1.
What are the key properties of (2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid?
(2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid has a molecular weight of 315.37 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid is sourced from PubChem (CID 57178217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).