2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid

C15H20N2O3S — CID 60919395

IUPAC2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
SMILESNC(CCSCC(=O)N1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C15H20N2O3S/c16-12(15(19)20)7-9-21-10-14(18)17-8-3-5-11-4-1-2-6-13(11)17/h1-2,4,6,12H,3,5,7-10,16H2,(H,19,20)
InChIKeyYNMSPUUWXWCKAR-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.50
Rot. Bonds6

About 2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid

2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 60919395) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID60919395
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
SMILESNC(CCSCC(=O)N1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C15H20N2O3S/c16-12(15(19)20)7-9-21-10-14(18)17-8-3-5-11-4-1-2-6-13(11)17/h1-2,4,6,12H,3,5,7-10,16H2,(H,19,20)
InChIKeyYNMSPUUWXWCKAR-UHFFFAOYSA-N
XLogP1.50
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 43385222
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]sulfanylpropan-1-one
CID 3609864
2-(2-aminobutylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 66228685
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone
CID 79682307
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
CID 82180569
2-(azetidin-3-ylmethylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 66287794
tert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553563
2-[3-(1-aminoethyl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 119925626
2-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenylpropan-1-one
CID 24710591
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide
CID 43120466
2-amino-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]propanamide;hydrochloride
CID 119302463

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid (CID 60919395) is 2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid is NC(CCSCC(=O)N1CCCc2ccccc21)C(=O)O.
What is the InChIKey of 2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is YNMSPUUWXWCKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c16-12(15(19)20)7-9-21-10-14(18)17-8-3-5-11-4-1-2-6-13(11)17/h1-2,4,6,12H,3,5,7-10,16H2,(H,19,20).
What are the key properties of 2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid?
2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 308.40 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 60919395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).