(E)-4-(2-methylsulfinylpropylamino)but-2-enoic acid

C8H15NO3S — CID 103265712

IUPAC(E)-4-(2-methylsulfinylpropylamino)but-2-enoic acid
SMILESCC(CNC/C=C/C(=O)O)S(C)=O
InChIInChI=1S/C8H15NO3S/c1-7(13(2)12)6-9-5-3-4-8(10)11/h3-4,7,9H,5-6H2,1-2H3,(H,10,11)/b4-3+
InChIKeyWSXFTJIPYBHKEN-ONEGZZNKSA-N
MW205.28 g/mol
LogP-0.02
Rot. Bonds6

About (E)-4-(2-methylsulfinylpropylamino)but-2-enoic acid

(E)-4-(2-methylsulfinylpropylamino)but-2-enoic acid (PubChem CID 103265712) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is (E)-4-(2-methylsulfinylpropylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-methylsulfinylpropylamino)but-2-enoic acid
PubChem CID103265712
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name(E)-4-(2-methylsulfinylpropylamino)but-2-enoic acid
SMILESCC(CNC/C=C/C(=O)O)S(C)=O
InChIInChI=1S/C8H15NO3S/c1-7(13(2)12)6-9-5-3-4-8(10)11/h3-4,7,9H,5-6H2,1-2H3,(H,10,11)/b4-3+
InChIKeyWSXFTJIPYBHKEN-ONEGZZNKSA-N
XLogP-0.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-chloroprop-2-enyl]-2-methylsulfinylpropan-1-amine
CID 107900337
(E)-4-(ethylamino)but-2-enoic acid
CID 87647072
(Z)-4-(methylamino)but-2-enoic acid
CID 148708866
(E)-4-(but-3-en-2-ylamino)but-2-enoic acid
CID 103264921
2,2-difluoro-3-(2-methylsulfinylpropylamino)propanoic acid
CID 165461786
(E)-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190508
4-(prop-2-enylamino)but-2-enoic acid
CID 174638295
(E)-4-[(4-amino-4-oxobutan-2-yl)amino]but-2-enoic acid
CID 103267449
(E)-4-[(2-ethoxy-2-oxoethyl)amino]but-2-enoic acid
CID 103239568
N-(cyclopropylmethyl)-2-methylsulfinylpropan-1-amine
CID 115764167
(E)-4-(2-chloroprop-2-enylamino)but-2-enoic acid
CID 103263935
methyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate
CID 103265708

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-methylsulfinylpropylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(2-methylsulfinylpropylamino)but-2-enoic acid (CID 103265712) is (E)-4-(2-methylsulfinylpropylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2-methylsulfinylpropylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(2-methylsulfinylpropylamino)but-2-enoic acid is CC(CNC/C=C/C(=O)O)S(C)=O.
What is the InChIKey of (E)-4-(2-methylsulfinylpropylamino)but-2-enoic acid?
The InChIKey is WSXFTJIPYBHKEN-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-7(13(2)12)6-9-5-3-4-8(10)11/h3-4,7,9H,5-6H2,1-2H3,(H,10,11)/b4-3+.
What are the key properties of (E)-4-(2-methylsulfinylpropylamino)but-2-enoic acid?
(E)-4-(2-methylsulfinylpropylamino)but-2-enoic acid has a molecular weight of 205.28 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-methylsulfinylpropylamino)but-2-enoic acid is sourced from PubChem (CID 103265712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).