(E)-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-oxobut-2-enoic acid

C9H15NO4S — CID 106155707

IUPAC(E)-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCSC(CO)C(C)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H15NO4S/c1-6(7(5-11)15-2)10-8(12)3-4-9(13)14/h3-4,6-7,11H,5H2,1-2H3,(H,10,12)(H,13,14)/b4-3+
InChIKeySJWHFWWOUGGFIW-ONEGZZNKSA-N
MW233.29 g/mol
LogP-0.14
Rot. Bonds6

About (E)-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 106155707) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is (E)-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID106155707
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name(E)-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCSC(CO)C(C)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H15NO4S/c1-6(7(5-11)15-2)10-8(12)3-4-9(13)14/h3-4,6-7,11H,5H2,1-2H3,(H,10,12)(H,13,14)/b4-3+
InChIKeySJWHFWWOUGGFIW-ONEGZZNKSA-N
XLogP-0.14
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (E)-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-oxobut-2-enoic acid (CID 106155707) is (E)-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-oxobut-2-enoic acid is CSC(CO)C(C)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is SJWHFWWOUGGFIW-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-6(7(5-11)15-2)10-8(12)3-4-9(13)14/h3-4,6-7,11H,5H2,1-2H3,(H,10,12)(H,13,14)/b4-3+.
What are the key properties of (E)-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 233.29 g/mol, XLogP of -0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 106155707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).