2,2-dimethyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid

C11H20N2O3S — CID 106430622

IUPAC2,2-dimethyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
SMILESC=CCSCCNC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-4-6-17-7-5-12-10(16)13-8-11(2,3)9(14)15/h4H,1,5-8H2,2-3H3,(H,14,15)(H2,12,13,16)
InChIKeyBZUFORTYCPVIED-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.32
Rot. Bonds8

About 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid

2,2-dimethyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid (PubChem CID 106430622) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
PubChem CID106430622
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name2,2-dimethyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
SMILESC=CCSCCNC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-4-6-17-7-5-12-10(16)13-8-11(2,3)9(14)15/h4H,1,5-8H2,2-3H3,(H,14,15)(H2,12,13,16)
InChIKeyBZUFORTYCPVIED-UHFFFAOYSA-N
XLogP1.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.32
H-Bond Donors ≤ 53
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

1-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-prop-2-enylsulfanylethyl)urea
CID 111480757
methyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate
CID 106427471
2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid
CID 106433133
3-(but-3-enoylamino)-2,2-dimethylpropanoic acid
CID 115427141
3-[2-(dimethylamino)ethylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 115428255
2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid
CID 115428270
4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid
CID 113363770
(2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430766
N-(2-prop-2-enylsulfanylethyl)-2-sulfanylpropanamide
CID 106433479
3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid
CID 115428854
(E)-4-oxo-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid
CID 106426638
2,2-dimethyl-3-(2-methylprop-2-enylcarbamoylamino)propanoic acid
CID 114618034

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid (CID 106430622) is 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid is C=CCSCCNC(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid?
The InChIKey is BZUFORTYCPVIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-4-6-17-7-5-12-10(16)13-8-11(2,3)9(14)15/h4H,1,5-8H2,2-3H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid?
2,2-dimethyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid has a molecular weight of 260.36 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106430622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).