3-[(3-cyano-4-methylquinolin-2-yl)-methylamino]-2-methylpropanoic acid

C16H17N3O2 — CID 122064692

IUPAC3-[(3-cyano-4-methylquinolin-2-yl)-methylamino]-2-methylpropanoic acid
SMILESCc1c(C#N)c(N(C)CC(C)C(=O)O)nc2ccccc12
InChIInChI=1S/C16H17N3O2/c1-10(16(20)21)9-19(3)15-13(8-17)11(2)12-6-4-5-7-14(12)18-15/h4-7,10H,9H2,1-3H3,(H,20,21)
InChIKeyVPTSVHCXVMZYIB-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.57
Rot. Bonds4

About 3-[(3-cyano-4-methylquinolin-2-yl)-methylamino]-2-methylpropanoic acid

3-[(3-cyano-4-methylquinolin-2-yl)-methylamino]-2-methylpropanoic acid (PubChem CID 122064692) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[(3-cyano-4-methylquinolin-2-yl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-cyano-4-methylquinolin-2-yl)-methylamino]-2-methylpropanoic acid
PubChem CID122064692
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-[(3-cyano-4-methylquinolin-2-yl)-methylamino]-2-methylpropanoic acid
SMILESCc1c(C#N)c(N(C)CC(C)C(=O)O)nc2ccccc12
InChIInChI=1S/C16H17N3O2/c1-10(16(20)21)9-19(3)15-13(8-17)11(2)12-6-4-5-7-14(12)18-15/h4-7,10H,9H2,1-3H3,(H,20,21)
InChIKeyVPTSVHCXVMZYIB-UHFFFAOYSA-N
XLogP2.57
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[methyl-(3-methylquinolin-2-yl)amino]propanoic acid
CID 55174576
3-[(5-chloro-3-cyano-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 122064783
(2S)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253745
(2R)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253746
3-[(6-methoxy-3-methylquinoxalin-2-yl)-methylamino]-2-methylpropanoic acid
CID 122064684
3-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
CID 122064846
3-[(8-fluoroquinazolin-4-yl)-methylamino]-2-methylpropanoic acid
CID 122064764
1-[methyl-(2-phenylquinazolin-4-yl)amino]propan-2-ol
CID 133274770
(2S)-2-methyl-3-[methyl-(5-phenylpyrimidin-4-yl)amino]propanoic acid
CID 164637169
4-[2-cyanopropyl(methyl)amino]quinoline-2-carboxylic acid
CID 63377647
2-methyl-3-[naphthalen-1-yl(propan-2-yl)amino]propanoic acid
CID 82318728
3-[[6-butyl-4-(3-cyanophenyl)quinolin-2-yl]-methylamino]-2-methylpropanoic acid
CID 156809521

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4-methylquinolin-2-yl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-cyano-4-methylquinolin-2-yl)-methylamino]-2-methylpropanoic acid (CID 122064692) is 3-[(3-cyano-4-methylquinolin-2-yl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-cyano-4-methylquinolin-2-yl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-cyano-4-methylquinolin-2-yl)-methylamino]-2-methylpropanoic acid is Cc1c(C#N)c(N(C)CC(C)C(=O)O)nc2ccccc12.
What is the InChIKey of 3-[(3-cyano-4-methylquinolin-2-yl)-methylamino]-2-methylpropanoic acid?
The InChIKey is VPTSVHCXVMZYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-10(16(20)21)9-19(3)15-13(8-17)11(2)12-6-4-5-7-14(12)18-15/h4-7,10H,9H2,1-3H3,(H,20,21).
What are the key properties of 3-[(3-cyano-4-methylquinolin-2-yl)-methylamino]-2-methylpropanoic acid?
3-[(3-cyano-4-methylquinolin-2-yl)-methylamino]-2-methylpropanoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4-methylquinolin-2-yl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122064692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).