(2R)-2-(but-3-enoylamino)-4-methylsulfanylbutanoic acid

C9H15NO3S — CID 103845912

IUPAC(2R)-2-(but-3-enoylamino)-4-methylsulfanylbutanoic acid
SMILESC=CCC(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C9H15NO3S/c1-3-4-8(11)10-7(9(12)13)5-6-14-2/h3,7H,1,4-6H2,2H3,(H,10,11)(H,12,13)/t7-/m1/s1
InChIKeyJDJLYSOFNCJJJX-SSDOTTSWSA-N
MW217.29 g/mol
LogP0.88
Rot. Bonds7

About (2R)-2-(but-3-enoylamino)-4-methylsulfanylbutanoic acid

(2R)-2-(but-3-enoylamino)-4-methylsulfanylbutanoic acid (PubChem CID 103845912) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is (2R)-2-(but-3-enoylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(but-3-enoylamino)-4-methylsulfanylbutanoic acid
PubChem CID103845912
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name(2R)-2-(but-3-enoylamino)-4-methylsulfanylbutanoic acid
SMILESC=CCC(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C9H15NO3S/c1-3-4-8(11)10-7(9(12)13)5-6-14-2/h3,7H,1,4-6H2,2H3,(H,10,11)(H,12,13)/t7-/m1/s1
InChIKeyJDJLYSOFNCJJJX-SSDOTTSWSA-N
XLogP0.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(but-3-enoylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-(but-3-enoylamino)-4-methylsulfanylbutanoic acid (CID 103845912) is (2R)-2-(but-3-enoylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-(but-3-enoylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-(but-3-enoylamino)-4-methylsulfanylbutanoic acid is C=CCC(=O)N[C@H](CCSC)C(=O)O.
What is the InChIKey of (2R)-2-(but-3-enoylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is JDJLYSOFNCJJJX-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-3-4-8(11)10-7(9(12)13)5-6-14-2/h3,7H,1,4-6H2,2H3,(H,10,11)(H,12,13)/t7-/m1/s1.
What are the key properties of (2R)-2-(but-3-enoylamino)-4-methylsulfanylbutanoic acid?
(2R)-2-(but-3-enoylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 217.29 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(but-3-enoylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 103845912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).