(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydroquinoline-4-carbonylamino)butanoic acid

C15H20N2O3S — CID 104909225

IUPAC(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydroquinoline-4-carbonylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)C1CCNc2ccccc21)C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-21-9-7-13(15(19)20)17-14(18)11-6-8-16-12-5-3-2-4-10(11)12/h2-5,11,13,16H,6-9H2,1H3,(H,17,18)(H,19,20)/t11?,13-/m1/s1
InChIKeyRUMKMXUJJQAPOK-GLGOKHISSA-N
MW308.40 g/mol
LogP1.91
Rot. Bonds6

About (2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydroquinoline-4-carbonylamino)butanoic acid

(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydroquinoline-4-carbonylamino)butanoic acid (PubChem CID 104909225) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydroquinoline-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydroquinoline-4-carbonylamino)butanoic acid
PubChem CID104909225
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydroquinoline-4-carbonylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)C1CCNc2ccccc21)C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-21-9-7-13(15(19)20)17-14(18)11-6-8-16-12-5-3-2-4-10(11)12/h2-5,11,13,16H,6-9H2,1H3,(H,17,18)(H,19,20)/t11?,13-/m1/s1
InChIKeyRUMKMXUJJQAPOK-GLGOKHISSA-N
XLogP1.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydroquinoline-4-carbonylamino)butanoic acid with MolForge

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Related Compounds

2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid
CID 79212238
(2R)-5-amino-2-(2,3-dihydro-1H-indole-3-carbonylamino)-5-oxopentanoic acid
CID 107830369
(2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
CID 104906083
(2S)-4-methylsulfanyl-2-[(5-nitro-1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]butanoic acid
CID 67627619
(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 107126374
(2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
CID 104909362
(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 118773170
N-(3-methylpentan-3-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
CID 106328633
(2S)-2-[(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]hexanoic acid
CID 120615414
(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate
CID 71408310
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid
CID 61158625

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydroquinoline-4-carbonylamino)butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydroquinoline-4-carbonylamino)butanoic acid (CID 104909225) is (2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydroquinoline-4-carbonylamino)butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydroquinoline-4-carbonylamino)butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydroquinoline-4-carbonylamino)butanoic acid is CSCC[C@@H](NC(=O)C1CCNc2ccccc21)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydroquinoline-4-carbonylamino)butanoic acid?
The InChIKey is RUMKMXUJJQAPOK-GLGOKHISSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-21-9-7-13(15(19)20)17-14(18)11-6-8-16-12-5-3-2-4-10(11)12/h2-5,11,13,16H,6-9H2,1H3,(H,17,18)(H,19,20)/t11?,13-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydroquinoline-4-carbonylamino)butanoic acid?
(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydroquinoline-4-carbonylamino)butanoic acid has a molecular weight of 308.40 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydroquinoline-4-carbonylamino)butanoic acid is sourced from PubChem (CID 104909225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).