2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanoic acid

C9H15NO3S — CID 18798142

IUPAC2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanoic acid
SMILESC=C(C)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C9H15NO3S/c1-6(2)8(11)10-7(9(12)13)4-5-14-3/h7H,1,4-5H2,2-3H3,(H,10,11)(H,12,13)
InChIKeyDORQPWXPGNHZIL-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.88
Rot. Bonds6

About 2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanoic acid

2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanoic acid (PubChem CID 18798142) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanoic acid
PubChem CID18798142
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanoic acid
SMILESC=C(C)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C9H15NO3S/c1-6(2)8(11)10-7(9(12)13)4-5-14-3/h7H,1,4-5H2,2-3H3,(H,10,11)(H,12,13)
InChIKeyDORQPWXPGNHZIL-UHFFFAOYSA-N
XLogP0.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanoic acid (CID 18798142) is 2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanoic acid is C=C(C)C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is DORQPWXPGNHZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-6(2)8(11)10-7(9(12)13)4-5-14-3/h7H,1,4-5H2,2-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanoic acid?
2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 217.29 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18798142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).