3-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid

C8H13NO3S — CID 115731316

IUPAC3-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid
SMILESCS/C=C/C(=O)N(C)CCC(=O)O
InChIInChI=1S/C8H13NO3S/c1-9(5-3-8(11)12)7(10)4-6-13-2/h4,6H,3,5H2,1-2H3,(H,11,12)/b6-4+
InChIKeyACWWUZBWDIGKQU-GQCTYLIASA-N
MW203.26 g/mol
LogP0.80
Rot. Bonds5

About 3-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid

3-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid (PubChem CID 115731316) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 3-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid
PubChem CID115731316
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name3-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid
SMILESCS/C=C/C(=O)N(C)CCC(=O)O
InChIInChI=1S/C8H13NO3S/c1-9(5-3-8(11)12)7(10)4-6-13-2/h4,6H,3,5H2,1-2H3,(H,11,12)/b6-4+
InChIKeyACWWUZBWDIGKQU-GQCTYLIASA-N
XLogP0.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Acryloyl-N-methyl-beta-alanine
CID 45088534
3-(3-Oxo-1,2-thiazol-2-yl)propanoic acid
CID 13017461
3-(3-Oxo-1,2-thiazol-2-yl)propanoic acid;hydrochloride
CID 13017462
2-Methyl-3-[methyl(prop-2-enoyl)amino]propanoic acid
CID 61598954
3-[Acetyl(prop-2-enoyl)amino]propanoic acid
CID 143551426
3-[Propan-2-yl(prop-2-enoyl)amino]propanoic acid
CID 60832438
3-[Ethyl(prop-2-enoyl)amino]propanoic acid
CID 61007274
3-[Ethyl(prop-2-enoyl)amino]-2-methylpropanoic acid
CID 62827570
3-[Methyl-(2-prop-2-enylsulfanylacetyl)amino]propanoic acid
CID 84325507
3-[Ethyl-(2-prop-2-enylsulfanylacetyl)amino]propanoic acid
CID 84330476
3-[(2-Prop-2-enylsulfanylacetyl)-propylamino]propanoic acid
CID 84330477
4-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]butanoic acid
CID 115729899

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid (CID 115731316) is 3-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid is CS/C=C/C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid?
The InChIKey is ACWWUZBWDIGKQU-GQCTYLIASA-N. The full InChI is InChI=1S/C8H13NO3S/c1-9(5-3-8(11)12)7(10)4-6-13-2/h4,6H,3,5H2,1-2H3,(H,11,12)/b6-4+.
What are the key properties of 3-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid?
3-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid has a molecular weight of 203.26 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 115731316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).