(Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid

C10H17NO2S — CID 106429888

IUPAC(Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid
SMILESC=CCSCCNC/C(C)=C\C(=O)O
InChIInChI=1S/C10H17NO2S/c1-3-5-14-6-4-11-8-9(2)7-10(12)13/h3,7,11H,1,4-6,8H2,2H3,(H,12,13)/b9-7-
InChIKeyRSJYFBADNOBOLF-CLFYSBASSA-N
MW215.32 g/mol
LogP1.53
Rot. Bonds8

About (Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid

(Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid (PubChem CID 106429888) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is (Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid
PubChem CID106429888
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name(Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid
SMILESC=CCSCCNC/C(C)=C\C(=O)O
InChIInChI=1S/C10H17NO2S/c1-3-5-14-6-4-11-8-9(2)7-10(12)13/h3,7,11H,1,4-6,8H2,2H3,(H,12,13)/b9-7-
InChIKeyRSJYFBADNOBOLF-CLFYSBASSA-N
XLogP1.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid
CID 103266314
2-(2-prop-2-enylsulfanylethylamino)-N-propylacetamide
CID 106427805
3-(2-prop-2-enylsulfanylethylamino)propanoic acid
CID 106427665
2-ethylsulfanyl-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 104668793
4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid
CID 103262424
2-(2-prop-2-enylsulfanylethylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 106428073
N-(2-cyanoethyl)-2-(2-prop-2-enylsulfanylethylamino)acetamide
CID 106427808
(E)-4-oxo-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid
CID 106426638
methyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate
CID 106427471
4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid
CID 106248300
3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid
CID 103246877
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid
CID 103251702

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid (CID 106429888) is (Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid is C=CCSCCNC/C(C)=C\C(=O)O.
What is the InChIKey of (Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid?
The InChIKey is RSJYFBADNOBOLF-CLFYSBASSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-3-5-14-6-4-11-8-9(2)7-10(12)13/h3,7,11H,1,4-6,8H2,2H3,(H,12,13)/b9-7-.
What are the key properties of (Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid?
(Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid has a molecular weight of 215.32 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid is sourced from PubChem (CID 106429888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).