3-[(2-methoxyquinolin-4-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid

C17H21N3O4 — CID 122003996

IUPAC3-[(2-methoxyquinolin-4-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cc(CNC(=O)N(C)CC(C)C(=O)O)c2ccccc2n1
InChIInChI=1S/C17H21N3O4/c1-11(16(21)22)10-20(2)17(23)18-9-12-8-15(24-3)19-14-7-5-4-6-13(12)14/h4-8,11H,9-10H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyHTZAICLPPOPXLZ-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.11
Rot. Bonds6

About 3-[(2-methoxyquinolin-4-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[(2-methoxyquinolin-4-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122003996) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[(2-methoxyquinolin-4-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-methoxyquinolin-4-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122003996
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3-[(2-methoxyquinolin-4-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cc(CNC(=O)N(C)CC(C)C(=O)O)c2ccccc2n1
InChIInChI=1S/C17H21N3O4/c1-11(16(21)22)10-20(2)17(23)18-9-12-8-15(24-3)19-14-7-5-4-6-13(12)14/h4-8,11H,9-10H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyHTZAICLPPOPXLZ-UHFFFAOYSA-N
XLogP2.11
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-cyclopropylethyl]-3-[(2-methoxyquinolin-4-yl)methyl]-1-methylurea
CID 96565858
1-[(1S)-1-cyclopropylethyl]-3-[(2-methoxyquinolin-4-yl)methyl]-1-methylurea
CID 96565857
3-[(2-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 64694951
3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 122002286
(2S)-N-[(2-methoxyquinolin-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 96510071
3-[(2-methoxy-4-methylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122006283
N-[(2-methoxyquinolin-4-yl)methyl]pyrrolidine-1-carboxamide
CID 155949082
4-[(2-methoxyquinolin-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 167758245
2-methyl-3-[methyl-[(3-methylphenyl)methylcarbamoyl]amino]propanoic acid
CID 55007666
3-[(3-methoxy-5-methylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122007551
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
3-[(4-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 106900482

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyquinolin-4-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-methoxyquinolin-4-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122003996) is 3-[(2-methoxyquinolin-4-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-methoxyquinolin-4-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-methoxyquinolin-4-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid is COc1cc(CNC(=O)N(C)CC(C)C(=O)O)c2ccccc2n1.
What is the InChIKey of 3-[(2-methoxyquinolin-4-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is HTZAICLPPOPXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11(16(21)22)10-20(2)17(23)18-9-12-8-15(24-3)19-14-7-5-4-6-13(12)14/h4-8,11H,9-10H2,1-3H3,(H,18,23)(H,21,22).
What are the key properties of 3-[(2-methoxyquinolin-4-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[(2-methoxyquinolin-4-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 331.37 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyquinolin-4-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122003996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).