(2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]pentanoic acid

C18H24N2O4 — CID 119194377

IUPAC(2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCN1C(=O)CCc2ccccc21)C(=O)O
InChIInChI=1S/C18H24N2O4/c1-3-12(2)17(18(23)24)19-15(21)10-11-20-14-7-5-4-6-13(14)8-9-16(20)22/h4-7,12,17H,3,8-11H2,1-2H3,(H,19,21)(H,23,24)/t12-,17-/m0/s1
InChIKeyUGGJJRZYBMPIQK-SJCJKPOMSA-N
MW332.40 g/mol
LogP1.97
Rot. Bonds7

About (2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]pentanoic acid

(2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]pentanoic acid (PubChem CID 119194377) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]pentanoic acid
PubChem CID119194377
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCN1C(=O)CCc2ccccc21)C(=O)O
InChIInChI=1S/C18H24N2O4/c1-3-12(2)17(18(23)24)19-15(21)10-11-20-14-7-5-4-6-13(14)8-9-16(20)22/h4-7,12,17H,3,8-11H2,1-2H3,(H,19,21)(H,23,24)/t12-,17-/m0/s1
InChIKeyUGGJJRZYBMPIQK-SJCJKPOMSA-N
XLogP1.97
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]pentanoic acid with MolForge

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Related Compounds

3-methyl-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]pentanoic acid
CID 119212127
methyl 3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoate
CID 28940061
N-(2-amino-1-cyclopropylethyl)-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanamide;hydrochloride
CID 119613182
(2S,3R)-2-(2,3-dihydroindole-1-carbonylamino)-3-methylpentanoic acid
CID 41129473
1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-3-propan-2-ylurea
CID 110748751
N-(2-amino-2-phenylethyl)-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanamide
CID 119527590
6-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]hexanoic acid
CID 119220243
1-ethyl-3,4-dihydroquinolin-2-one
CID 14580225
2-acetamido-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoic acid
CID 64583291
N-butan-2-yl-3-(2,3-dihydroindol-1-yl)propanamide
CID 109012970
(2S)-2-[methyl-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoyl]amino]propanoic acid
CID 125419117
3-ethoxy-2,2-dimethyl-1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]cyclobutane-1-carboxylic acid
CID 120700581

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]pentanoic acid (CID 119194377) is (2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)CCN1C(=O)CCc2ccccc21)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]pentanoic acid?
The InChIKey is UGGJJRZYBMPIQK-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-3-12(2)17(18(23)24)19-15(21)10-11-20-14-7-5-4-6-13(14)8-9-16(20)22/h4-7,12,17H,3,8-11H2,1-2H3,(H,19,21)(H,23,24)/t12-,17-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]pentanoic acid has a molecular weight of 332.40 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 119194377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).