(2S)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-methylsulfanylbutanamide

C12H19N3OS — CID 104941423

IUPAC(2S)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1ccncc1C
InChIInChI=1S/C12H19N3OS/c1-9-7-14-5-3-10(9)8-15-12(16)11(13)4-6-17-2/h3,5,7,11H,4,6,8,13H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyPJUDGDBNPMTHDT-NSHDSACASA-N
MW253.37 g/mol
LogP1.09
Rot. Bonds6

About (2S)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-methylsulfanylbutanamide (PubChem CID 104941423) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-methylsulfanylbutanamide
PubChem CID104941423
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name(2S)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1ccncc1C
InChIInChI=1S/C12H19N3OS/c1-9-7-14-5-3-10(9)8-15-12(16)11(13)4-6-17-2/h3,5,7,11H,4,6,8,13H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyPJUDGDBNPMTHDT-NSHDSACASA-N
XLogP1.09
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-phenylbutanamide
CID 166260300
(2R)-2-amino-4-methyl-N-[(3-methyl-4-pyridinyl)methyl]pentanamide
CID 104941409
(2R)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-3-phenylpropanamide
CID 104941410
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 119322093
(2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104941436
(2S)-2-amino-N-(4-methyl-3-pyridinyl)-4-methylsulfanylbutanamide
CID 63327708
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119322092
(2R)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-2-phenylacetamide
CID 104941421
2-(aminomethyl)-4,4-dimethyl-N-[(3-methyl-4-pyridinyl)methyl]pentanamide
CID 107472817
(2S)-2-amino-4-methylsulfanyl-N-(1,2-oxazol-5-ylmethyl)butanamide
CID 106417251
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
2-amino-N-[(4-methyl-3-pyridinyl)methyl]-4-phenylbutanamide
CID 114955951

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-methylsulfanylbutanamide (CID 104941423) is (2S)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCc1ccncc1C.
What is the InChIKey of (2S)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-methylsulfanylbutanamide?
The InChIKey is PJUDGDBNPMTHDT-NSHDSACASA-N. The full InChI is InChI=1S/C12H19N3OS/c1-9-7-14-5-3-10(9)8-15-12(16)11(13)4-6-17-2/h3,5,7,11H,4,6,8,13H2,1-2H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-methylsulfanylbutanamide has a molecular weight of 253.37 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 104941423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).