3,3-dimethyl-2-[(2-prop-2-enylsulfanylacetyl)amino]butanoic acid

C11H19NO3S — CID 115730737

IUPAC3,3-dimethyl-2-[(2-prop-2-enylsulfanylacetyl)amino]butanoic acid
SMILESC=CCSCC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H19NO3S/c1-5-6-16-7-8(13)12-9(10(14)15)11(2,3)4/h5,9H,1,6-7H2,2-4H3,(H,12,13)(H,14,15)
InChIKeyCNMNDACBIPNIRT-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.52
Rot. Bonds6

About 3,3-dimethyl-2-[(2-prop-2-enylsulfanylacetyl)amino]butanoic acid

3,3-dimethyl-2-[(2-prop-2-enylsulfanylacetyl)amino]butanoic acid (PubChem CID 115730737) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-prop-2-enylsulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2-prop-2-enylsulfanylacetyl)amino]butanoic acid
PubChem CID115730737
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name3,3-dimethyl-2-[(2-prop-2-enylsulfanylacetyl)amino]butanoic acid
SMILESC=CCSCC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H19NO3S/c1-5-6-16-7-8(13)12-9(10(14)15)11(2,3)4/h5,9H,1,6-7H2,2-4H3,(H,12,13)(H,14,15)
InChIKeyCNMNDACBIPNIRT-UHFFFAOYSA-N
XLogP1.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.52
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'}

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Related Compounds

S-Allylmercapturic Acid
CID 21201338
N-Acetyl-S-allylcysteine
CID 152467
2-Acetamido-3-[(3-methylbut-2-en-1-yl)sulfanyl]propanoic acid
CID 64140055
(2R)-2-(but-3-enoylamino)-4-methylsulfanylbutanoic acid
CID 103845912
(2R)-2-acetamido-3-[(3-methylbut-2-en-1-yl)sulfanyl]propanoic acid
CID 107774496
(2S)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid
CID 10465488
2-(2,2-Dimethylpropanoylamino)-4-methylsulfanylbutanoic acid
CID 16772599
(2R)-2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoic acid
CID 29900268
(2S)-2-(2,2-dimethylpropanoylamino)-4-methylsulfanylbutanoic acid
CID 29900275
(2S)-4-methylsulfanyl-2-(pent-4-enoylamino)butanoic acid
CID 62678534
4-Methylsulfanyl-2-(pent-4-enoylamino)butanoic acid
CID 62685348
2-(Propanoylamino)-3-prop-2-enylsulfanylpropanoic acid
CID 76902006

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(2-prop-2-enylsulfanylacetyl)amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(2-prop-2-enylsulfanylacetyl)amino]butanoic acid (CID 115730737) is 3,3-dimethyl-2-[(2-prop-2-enylsulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(2-prop-2-enylsulfanylacetyl)amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(2-prop-2-enylsulfanylacetyl)amino]butanoic acid is C=CCSCC(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(2-prop-2-enylsulfanylacetyl)amino]butanoic acid?
The InChIKey is CNMNDACBIPNIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-5-6-16-7-8(13)12-9(10(14)15)11(2,3)4/h5,9H,1,6-7H2,2-4H3,(H,12,13)(H,14,15).
What are the key properties of 3,3-dimethyl-2-[(2-prop-2-enylsulfanylacetyl)amino]butanoic acid?
3,3-dimethyl-2-[(2-prop-2-enylsulfanylacetyl)amino]butanoic acid has a molecular weight of 245.34 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(2-prop-2-enylsulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 115730737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).