(2S)-2-(2,4-dimethoxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]acetic acid

C21H22N2O4 — CID 97197685

IUPAC(2S)-2-(2,4-dimethoxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]acetic acid
SMILESCOc1ccc([C@@H](C(=O)O)N(C)Cc2ccnc3ccccc23)c(OC)c1
InChIInChI=1S/C21H22N2O4/c1-23(13-14-10-11-22-18-7-5-4-6-16(14)18)20(21(24)25)17-9-8-15(26-2)12-19(17)27-3/h4-12,20H,13H2,1-3H3,(H,24,25)/t20-/m0/s1
InChIKeyVCEFSVOCHNHGCI-FQEVSTJZSA-N
MW366.42 g/mol
LogP3.51
Rot. Bonds7

About (2S)-2-(2,4-dimethoxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]acetic acid

(2S)-2-(2,4-dimethoxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]acetic acid (PubChem CID 97197685) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2S)-2-(2,4-dimethoxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2,4-dimethoxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]acetic acid
PubChem CID97197685
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(2S)-2-(2,4-dimethoxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]acetic acid
SMILESCOc1ccc([C@@H](C(=O)O)N(C)Cc2ccnc3ccccc23)c(OC)c1
InChIInChI=1S/C21H22N2O4/c1-23(13-14-10-11-22-18-7-5-4-6-16(14)18)20(21(24)25)17-9-8-15(26-2)12-19(17)27-3/h4-12,20H,13H2,1-3H3,(H,24,25)/t20-/m0/s1
InChIKeyVCEFSVOCHNHGCI-FQEVSTJZSA-N
XLogP3.51
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid
CID 103973243
2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N,2-diphenylacetamide
CID 55471442
(2R)-2-(2,3-dimethoxy-5-methylphenyl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid
CID 97285710
2-quinolin-4-ylpropanoic acid
CID 127018626
2-(2-ethoxy-4-methoxyphenyl)propanoic acid
CID 117321879
N-[(6-bromoquinolin-4-yl)methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine
CID 178046475
N-[1-(2,4-dimethoxyphenyl)ethyl]isoquinoline-1-carboxamide
CID 51128012
1-(2-methoxyphenyl)-2-quinolin-4-ylethanone
CID 11380387
2-(2-methoxyphenyl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
CID 70744785
2-(4,6-dimethoxynaphthalen-1-yl)propanoic acid
CID 131855492
(4-methoxyphenyl)-quinolin-4-ylmethanol
CID 63893984
4-methoxy-N-(quinolin-4-ylmethyl)benzamide
CID 110734220

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dimethoxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]acetic acid?
The IUPAC name of (2S)-2-(2,4-dimethoxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]acetic acid (CID 97197685) is (2S)-2-(2,4-dimethoxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-(2,4-dimethoxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]acetic acid?
The canonical SMILES for (2S)-2-(2,4-dimethoxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]acetic acid is COc1ccc([C@@H](C(=O)O)N(C)Cc2ccnc3ccccc23)c(OC)c1.
What is the InChIKey of (2S)-2-(2,4-dimethoxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]acetic acid?
The InChIKey is VCEFSVOCHNHGCI-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-23(13-14-10-11-22-18-7-5-4-6-16(14)18)20(21(24)25)17-9-8-15(26-2)12-19(17)27-3/h4-12,20H,13H2,1-3H3,(H,24,25)/t20-/m0/s1.
What are the key properties of (2S)-2-(2,4-dimethoxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]acetic acid?
(2S)-2-(2,4-dimethoxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]acetic acid has a molecular weight of 366.42 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dimethoxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]acetic acid is sourced from PubChem (CID 97197685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).