(2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide

C12H19N3OS — CID 81405060

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide
SMILESCSCC[C@H](N)C(=O)N[C@@H](C)c1cccnc1
InChIInChI=1S/C12H19N3OS/c1-9(10-4-3-6-14-8-10)15-12(16)11(13)5-7-17-2/h3-4,6,8-9,11H,5,7,13H2,1-2H3,(H,15,16)/t9-,11-/m0/s1
InChIKeyADAVYHGQGMNJGM-ONGXEEELSA-N
MW253.37 g/mol
LogP1.34
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide

(2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide (PubChem CID 81405060) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide
PubChem CID81405060
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide
SMILESCSCC[C@H](N)C(=O)N[C@@H](C)c1cccnc1
InChIInChI=1S/C12H19N3OS/c1-9(10-4-3-6-14-8-10)15-12(16)11(13)5-7-17-2/h3-4,6,8-9,11H,5,7,13H2,1-2H3,(H,15,16)/t9-,11-/m0/s1
InChIKeyADAVYHGQGMNJGM-ONGXEEELSA-N
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(1-pyridin-3-ylethyl)pentanamide
CID 43650302
(2R)-2-amino-N-[(1S)-1-pyridin-3-ylethyl]hexanamide
CID 93339984
(2S)-2-amino-N-(1-pyridin-3-ylethyl)hexanamide
CID 103831911
(2S)-2-amino-4-phenyl-N-[(1R)-1-pyridin-3-ylethyl]butanamide
CID 104984672
(2R)-2-amino-N-[(1R)-1-pyridin-3-ylethyl]butanediamide
CID 93341134
(2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide
CID 104907254
2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]propanamide
CID 104905410
(2R)-2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutanamide
CID 104907136
2-amino-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]pentanamide
CID 81405246
(2R)-2-amino-3,3-dimethyl-N-(1-pyridin-3-ylethyl)butanamide
CID 103928477
2-amino-4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)butanamide;hydrochloride
CID 119269340
2-chloro-N-[(1R)-1-pyridin-3-ylethyl]propanamide
CID 81405185

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide (CID 81405060) is (2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide is CSCC[C@H](N)C(=O)N[C@@H](C)c1cccnc1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide?
The InChIKey is ADAVYHGQGMNJGM-ONGXEEELSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-9(10-4-3-6-14-8-10)15-12(16)11(13)5-7-17-2/h3-4,6,8-9,11H,5,7,13H2,1-2H3,(H,15,16)/t9-,11-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide has a molecular weight of 253.37 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide is sourced from PubChem (CID 81405060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).