(2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid

C15H20N2O3S — CID 104909362

IUPAC(2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-21-7-6-12(15(19)20)17-14(18)13-8-10-4-2-3-5-11(10)9-16-13/h2-5,12-13,16H,6-9H2,1H3,(H,17,18)(H,19,20)/t12-,13+/m1/s1
InChIKeySMVKSHSTPIRGME-OLZOCXBDSA-N
MW308.40 g/mol
LogP1.02
Rot. Bonds6

About (2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid

(2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid (PubChem CID 104909362) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
PubChem CID104909362
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-21-7-6-12(15(19)20)17-14(18)13-8-10-4-2-3-5-11(10)9-16-13/h2-5,12-13,16H,6-9H2,1H3,(H,17,18)(H,19,20)/t12-,13+/m1/s1
InChIKeySMVKSHSTPIRGME-OLZOCXBDSA-N
XLogP1.02
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 ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 103869739
(3S)-N-[(2S)-1-(cyclohexylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7633446
(3R)-N-[(2R)-1-(3,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40745189
5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 53390036
(3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52995227
4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
CID 53390034
(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 107126374
(3R)-N-(5-methylhexan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61154225
3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61157694
2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43241896
(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896123
methyl 3-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate;hydrochloride
CID 119290984

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid (CID 104909362) is (2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid is CSCC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid?
The InChIKey is SMVKSHSTPIRGME-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-21-7-6-12(15(19)20)17-14(18)13-8-10-4-2-3-5-11(10)9-16-13/h2-5,12-13,16H,6-9H2,1H3,(H,17,18)(H,19,20)/t12-,13+/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid?
(2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid has a molecular weight of 308.40 g/mol, XLogP of 1.02, 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-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 104909362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).