(2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid

C12H15N3O2S — CID 114189359

IUPAC(2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)(SCc1ccnc(C#N)c1)[C@@H](N)C(=O)O
InChIInChI=1S/C12H15N3O2S/c1-12(2,10(14)11(16)17)18-7-8-3-4-15-9(5-8)6-13/h3-5,10H,7,14H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyUJWUZQOOBBYTPV-JTQLQIEISA-N
MW265.34 g/mol
LogP1.38
Rot. Bonds5

About (2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid

(2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid (PubChem CID 114189359) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
PubChem CID114189359
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name(2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)(SCc1ccnc(C#N)c1)[C@@H](N)C(=O)O
InChIInChI=1S/C12H15N3O2S/c1-12(2,10(14)11(16)17)18-7-8-3-4-15-9(5-8)6-13/h3-5,10H,7,14H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyUJWUZQOOBBYTPV-JTQLQIEISA-N
XLogP1.38
TPSA100.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Pyridyl)thiazolidine-4-carboxylic acid
CID 99985
s-beta-(4-Pyridylethyl)-L-cysteine
CID 100063
{[2-(6-Methyl-3-pyridinyl)ethyl]thio}acetic acid
CID 1908695
(4R)-2-(pyridin-4-yl)thiazolidine-4-carboxylic acid
CID 391015
S-[2-(4-Pyridyl)ethyl]-L-cysteine
CID 1778821
2-Pyridin-4-yl-4,5-dihydro-thiazole-4-carboxylic acid
CID 3159615
(2R)-2-amino-3-(pyridin-2-ylmethylsulfanyl)propanoic acid
CID 28187150
(4R)-2-pyridin-2-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 14845860
(2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid
CID 163112955
(2S)-2-acetamido-3-[(Z,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid
CID 163112956
(2R)-2-acetamido-3-[(E,4E)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid
CID 163187802
S-(2-(2-Pyridinyl)ethyl)-L-cysteine
CID 99007

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid (CID 114189359) is (2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid is CC(C)(SCc1ccnc(C#N)c1)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is UJWUZQOOBBYTPV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-12(2,10(14)11(16)17)18-7-8-3-4-15-9(5-8)6-13/h3-5,10H,7,14H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid?
(2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 265.34 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 114189359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).