(2S)-2-methyl-3-[methyl-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]propanoic acid

C16H22N2O5S — CID 125145565

About (2S)-2-methyl-3-[methyl-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]propanoic acid

(2S)-2-methyl-3-[methyl-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]propanoic acid (PubChem CID 125145565) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (2S)-2-methyl-3-[methyl-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-methyl-3-[methyl-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]propanoic acid
• PubChem CID: 125145565
• Molecular Formula: C16H22N2O5S
• Molecular Weight: 354.43 g/mol
• Exact Mass: 354.12
• IUPAC Name: (2S)-2-methyl-3-[methyl-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]propanoic acid
• SMILES: C[C@@H](CN(C)C(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)C(=O)O
• InChI: InChI=1S/C16H22N2O5S/c1-11(16(20)21)10-17(2)15(19)13-6-7-14-12(9-13)5-4-8-18(14)24(3,22)23/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,20,21)/t11-/m0/s1
• InChIKey: FQENZYYSUURIMH-NSHDSACASA-N
• XLogP: 1.19
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.43
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[methyl-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]propanoic acid?

The IUPAC name of (2S)-2-methyl-3-[methyl-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]propanoic acid (CID 125145565) is (2S)-2-methyl-3-[methyl-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]propanoic acid.

What is the SMILES notation for (2S)-2-methyl-3-[methyl-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]propanoic acid?

The canonical SMILES for (2S)-2-methyl-3-[methyl-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]propanoic acid is C[C@@H](CN(C)C(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)C(=O)O.

What is the InChIKey of (2S)-2-methyl-3-[methyl-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]propanoic acid?

The InChIKey is FQENZYYSUURIMH-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-11(16(20)21)10-17(2)15(19)13-6-7-14-12(9-13)5-4-8-18(14)24(3,22)23/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,20,21)/t11-/m0/s1.

What are the key properties of (2S)-2-methyl-3-[methyl-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]propanoic acid?

(2S)-2-methyl-3-[methyl-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]propanoic acid has a molecular weight of 354.43 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-methyl-3-[methyl-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]propanoic acid is sourced from PubChem (CID 125145565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).