(2S)-2-[methyl-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoyl]amino]propanoic acid

C17H22N2O4 — CID 125419117

IUPAC(2S)-2-[methyl-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)CCCN1C(=O)CCc2ccccc21
InChIInChI=1S/C17H22N2O4/c1-12(17(22)23)18(2)15(20)8-5-11-19-14-7-4-3-6-13(14)9-10-16(19)21/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyLCLGSJUUGJWEOM-LBPRGKRZSA-N
MW318.37 g/mol
LogP1.68
Rot. Bonds6

About (2S)-2-[methyl-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoyl]amino]propanoic acid

(2S)-2-[methyl-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoyl]amino]propanoic acid (PubChem CID 125419117) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2S)-2-[methyl-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoyl]amino]propanoic acid
PubChem CID125419117
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(2S)-2-[methyl-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)CCCN1C(=O)CCc2ccccc21
InChIInChI=1S/C17H22N2O4/c1-12(17(22)23)18(2)15(20)8-5-11-19-14-7-4-3-6-13(14)9-10-16(19)21/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyLCLGSJUUGJWEOM-LBPRGKRZSA-N
XLogP1.68
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxybutyl)-3,4-dihydroquinolin-2-one
CID 43509835
1-hexyl-3,4-dihydroquinolin-2-one
CID 91805726
1-[(2S)-2-hydroxypropyl]-3,4-dihydroquinolin-2-one
CID 103935304
(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid
CID 68753882
methyl 3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoate
CID 28940061
1-(5-aminopentyl)-3,4-dihydroquinolin-2-one
CID 54965763
4-[[methyl-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]amino]methyl]benzoic acid
CID 119226114
(2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]pentanoic acid
CID 119194377
5-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)pentanoic acid
CID 43342822
2-acetamido-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoic acid
CID 64583291
1-(3-ethylsulfanylpropyl)-3,4-dihydroquinolin-2-one
CID 104863706
1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-3-propan-2-ylurea
CID 110748751

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[methyl-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoyl]amino]propanoic acid (CID 125419117) is (2S)-2-[methyl-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[methyl-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[methyl-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoyl]amino]propanoic acid is C[C@@H](C(=O)O)N(C)C(=O)CCCN1C(=O)CCc2ccccc21.
What is the InChIKey of (2S)-2-[methyl-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoyl]amino]propanoic acid?
The InChIKey is LCLGSJUUGJWEOM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-12(17(22)23)18(2)15(20)8-5-11-19-14-7-4-3-6-13(14)9-10-16(19)21/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[methyl-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoyl]amino]propanoic acid?
(2S)-2-[methyl-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoyl]amino]propanoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoyl]amino]propanoic acid is sourced from PubChem (CID 125419117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).