S-methyl (2S)-2-amino-3-pyridin-4-ylpropanethioate

C9H12N2OS — CID 167273372

IUPACS-methyl (2S)-2-amino-3-pyridin-4-ylpropanethioate
SMILESCSC(=O)[C@@H](N)Cc1ccncc1
InChIInChI=1S/C9H12N2OS/c1-13-9(12)8(10)6-7-2-4-11-5-3-7/h2-5,8H,6,10H2,1H3/t8-/m0/s1
InChIKeyAQGRVVAOGFKOHM-QMMMGPOBSA-N
MW196.28 g/mol
LogP0.84
Rot. Bonds3

About S-methyl (2S)-2-amino-3-pyridin-4-ylpropanethioate

S-methyl (2S)-2-amino-3-pyridin-4-ylpropanethioate (PubChem CID 167273372) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is S-methyl (2S)-2-amino-3-pyridin-4-ylpropanethioate.

Molecular Properties

Compound NameS-methyl (2S)-2-amino-3-pyridin-4-ylpropanethioate
PubChem CID167273372
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC NameS-methyl (2S)-2-amino-3-pyridin-4-ylpropanethioate
SMILESCSC(=O)[C@@H](N)Cc1ccncc1
InChIInChI=1S/C9H12N2OS/c1-13-9(12)8(10)6-7-2-4-11-5-3-7/h2-5,8H,6,10H2,1H3/t8-/m0/s1
InChIKeyAQGRVVAOGFKOHM-QMMMGPOBSA-N
XLogP0.84
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N,N-dimethyl-3-pyridin-4-ylpropanamide
CID 67430342
(3S)-3-amino-2-oxo-4-pyridin-4-ylbutanoic acid
CID 169109798
S-methyl 2-amino-3-(3,4-dihydroxyphenyl)propanethioate
CID 123598248
(3R)-3-methyl-4-pyridin-4-ylbutan-2-one
CID 130031436
4-methylsulfanyl-1-pyridin-4-ylbutan-2-amine
CID 105160708
methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate
CID 66719580
2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-2-methylpropanoyl iodide
CID 175802703
2-amino-3-phenyl-N-(2-pyridin-4-ylethyl)propanamide
CID 60904033
(2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid
CID 25418979
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
2-methyl-5-pyridin-4-ylpent-1-en-3-amine
CID 105163804
(2S)-2-amino-N-(1-methylcyclohexyl)-3-pyridin-4-ylpropanamide
CID 138006096

Frequently Asked Questions

What is the IUPAC name of S-methyl (2S)-2-amino-3-pyridin-4-ylpropanethioate?
The IUPAC name of S-methyl (2S)-2-amino-3-pyridin-4-ylpropanethioate (CID 167273372) is S-methyl (2S)-2-amino-3-pyridin-4-ylpropanethioate.
What is the SMILES notation for S-methyl (2S)-2-amino-3-pyridin-4-ylpropanethioate?
The canonical SMILES for S-methyl (2S)-2-amino-3-pyridin-4-ylpropanethioate is CSC(=O)[C@@H](N)Cc1ccncc1.
What is the InChIKey of S-methyl (2S)-2-amino-3-pyridin-4-ylpropanethioate?
The InChIKey is AQGRVVAOGFKOHM-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-13-9(12)8(10)6-7-2-4-11-5-3-7/h2-5,8H,6,10H2,1H3/t8-/m0/s1.
What are the key properties of S-methyl (2S)-2-amino-3-pyridin-4-ylpropanethioate?
S-methyl (2S)-2-amino-3-pyridin-4-ylpropanethioate has a molecular weight of 196.28 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2S)-2-amino-3-pyridin-4-ylpropanethioate is sourced from PubChem (CID 167273372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).