2-[2-(2-methylprop-2-enylamino)-2-oxoethyl]sulfanylacetic acid

C8H13NO3S — CID 114615305

IUPAC2-[2-(2-methylprop-2-enylamino)-2-oxoethyl]sulfanylacetic acid
SMILESC=C(C)CNC(=O)CSCC(=O)O
InChIInChI=1S/C8H13NO3S/c1-6(2)3-9-7(10)4-13-5-8(11)12/h1,3-5H2,2H3,(H,9,10)(H,11,12)
InChIKeyCDXIKLDXYKIALD-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.50
Rot. Bonds6

About 2-[2-(2-methylprop-2-enylamino)-2-oxoethyl]sulfanylacetic acid

2-[2-(2-methylprop-2-enylamino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 114615305) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enylamino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enylamino)-2-oxoethyl]sulfanylacetic acid
PubChem CID114615305
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name2-[2-(2-methylprop-2-enylamino)-2-oxoethyl]sulfanylacetic acid
SMILESC=C(C)CNC(=O)CSCC(=O)O
InChIInChI=1S/C8H13NO3S/c1-6(2)3-9-7(10)4-13-5-8(11)12/h1,3-5H2,2H3,(H,9,10)(H,11,12)
InChIKeyCDXIKLDXYKIALD-UHFFFAOYSA-N
XLogP0.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enylsulfanyl)acetic acid
CID 24710674
2-butylsulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 114618404
2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573216
2-(2-methoxyethylsulfanyl)-N-(2-methylprop-2-enyl)acetamide
CID 114618631
2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid
CID 19593898
N-(2-oxopropyl)-2-(2-oxopropylsulfanyl)acetamide
CID 21339517
2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570038
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid
CID 16795839
2-[2-[(1-methylcyclopropyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104588516
2-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]sulfanylacetic acid
CID 115577333
2-[2-(2-aminoethylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569490
2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569799

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enylamino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2-methylprop-2-enylamino)-2-oxoethyl]sulfanylacetic acid (CID 114615305) is 2-[2-(2-methylprop-2-enylamino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2-methylprop-2-enylamino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2-methylprop-2-enylamino)-2-oxoethyl]sulfanylacetic acid is C=C(C)CNC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-(2-methylprop-2-enylamino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is CDXIKLDXYKIALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-6(2)3-9-7(10)4-13-5-8(11)12/h1,3-5H2,2H3,(H,9,10)(H,11,12).
What are the key properties of 2-[2-(2-methylprop-2-enylamino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(2-methylprop-2-enylamino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 203.26 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enylamino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 114615305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).