prop-2-enyl (E)-2-amino-3-methyl-4-sulfanylbut-2-enoate

C8H13NO2S — CID 155748986

IUPACprop-2-enyl (E)-2-amino-3-methyl-4-sulfanylbut-2-enoate
SMILESC=CCOC(=O)/C(N)=C(/C)CS
InChIInChI=1S/C8H13NO2S/c1-3-4-11-8(10)7(9)6(2)5-12/h3,12H,1,4-5,9H2,2H3/b7-6+
InChIKeyUZVXGWVONMMRCV-VOTSOKGWSA-N
MW187.26 g/mol
LogP0.88
Rot. Bonds4

About prop-2-enyl (E)-2-amino-3-methyl-4-sulfanylbut-2-enoate

prop-2-enyl (E)-2-amino-3-methyl-4-sulfanylbut-2-enoate (PubChem CID 155748986) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is prop-2-enyl (E)-2-amino-3-methyl-4-sulfanylbut-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-2-amino-3-methyl-4-sulfanylbut-2-enoate
PubChem CID155748986
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Nameprop-2-enyl (E)-2-amino-3-methyl-4-sulfanylbut-2-enoate
SMILESC=CCOC(=O)/C(N)=C(/C)CS
InChIInChI=1S/C8H13NO2S/c1-3-4-11-8(10)7(9)6(2)5-12/h3,12H,1,4-5,9H2,2H3/b7-6+
InChIKeyUZVXGWVONMMRCV-VOTSOKGWSA-N
XLogP0.88
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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prop-2-enyl 2-(acetyloxymethyl)prop-2-enoate
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prop-2-enyl 4-amino-2-methylpent-2-enoate
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3-prop-2-enoxybut-3-en-2-one
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tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+)
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CID 102351890
CID 102351890

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-2-amino-3-methyl-4-sulfanylbut-2-enoate?
The IUPAC name of prop-2-enyl (E)-2-amino-3-methyl-4-sulfanylbut-2-enoate (CID 155748986) is prop-2-enyl (E)-2-amino-3-methyl-4-sulfanylbut-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-2-amino-3-methyl-4-sulfanylbut-2-enoate?
The canonical SMILES for prop-2-enyl (E)-2-amino-3-methyl-4-sulfanylbut-2-enoate is C=CCOC(=O)/C(N)=C(/C)CS.
What is the InChIKey of prop-2-enyl (E)-2-amino-3-methyl-4-sulfanylbut-2-enoate?
The InChIKey is UZVXGWVONMMRCV-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-3-4-11-8(10)7(9)6(2)5-12/h3,12H,1,4-5,9H2,2H3/b7-6+.
What are the key properties of prop-2-enyl (E)-2-amino-3-methyl-4-sulfanylbut-2-enoate?
prop-2-enyl (E)-2-amino-3-methyl-4-sulfanylbut-2-enoate has a molecular weight of 187.26 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-2-amino-3-methyl-4-sulfanylbut-2-enoate is sourced from PubChem (CID 155748986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).