deuterio 3-amino-2-methyl-4-oxohex-5-ene-3-sulfonate

C7H13NO4S — CID 175896925

IUPACdeuterio 3-amino-2-methyl-4-oxohex-5-ene-3-sulfonate
SMILES[2H]OS(=O)(=O)C(N)(C(=O)C=C)C(C)C
InChIInChI=1S/C7H13NO4S/c1-4-6(9)7(8,5(2)3)13(10,11)12/h4-5H,1,8H2,2-3H3,(H,10,11,12)/i/hD
InChIKeyQRTISSHILWDAEF-DYCDLGHISA-N
MW208.26 g/mol
LogP-0.06
Rot. Bonds5

About deuterio 3-amino-2-methyl-4-oxohex-5-ene-3-sulfonate

deuterio 3-amino-2-methyl-4-oxohex-5-ene-3-sulfonate (PubChem CID 175896925) has the molecular formula C7H13NO4S and a molecular weight of 208.26 g/mol. Its IUPAC name is deuterio 3-amino-2-methyl-4-oxohex-5-ene-3-sulfonate.

Molecular Properties

Compound Namedeuterio 3-amino-2-methyl-4-oxohex-5-ene-3-sulfonate
PubChem CID175896925
Molecular FormulaC7H13NO4S
Molecular Weight208.26 g/mol
Exact Mass208.06
IUPAC Namedeuterio 3-amino-2-methyl-4-oxohex-5-ene-3-sulfonate
SMILES[2H]OS(=O)(=O)C(N)(C(=O)C=C)C(C)C
InChIInChI=1S/C7H13NO4S/c1-4-6(9)7(8,5(2)3)13(10,11)12/h4-5H,1,8H2,2-3H3,(H,10,11,12)/i/hD
InChIKeyQRTISSHILWDAEF-DYCDLGHISA-N
XLogP-0.06
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-oxopent-4-ene-2-sulfonic acid
CID 140997658
2,2-dimethyl-3-oxopent-4-ene-1-sulfonic acid
CID 18324556
amino 2,2-dimethyl-3-oxopent-4-ene-1-sulfonate
CID 174417045
CID 172770714
CID 172770714
(2-methyl-3-methylsulfonylpropyl) prop-2-enoate
CID 146585677
methanesulfonic acid;2,3,4-trimethylpentan-3-amine
CID 173156179
1,1,2-triaminopropane-1-sulfonic acid
CID 175154568
deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175771055
(4-amino-4-ethylhexan-2-yl) prop-2-enoate
CID 175405192
2-aminopropane-2-sulfonic acid
CID 18332427
azane;1,1-diaminoethyl prop-2-enoate;hydrochloride
CID 175516983
(2-amino-3-oxopent-4-en-2-yl)phosphonic acid
CID 150100333

Frequently Asked Questions

What is the IUPAC name of deuterio 3-amino-2-methyl-4-oxohex-5-ene-3-sulfonate?
The IUPAC name of deuterio 3-amino-2-methyl-4-oxohex-5-ene-3-sulfonate (CID 175896925) is deuterio 3-amino-2-methyl-4-oxohex-5-ene-3-sulfonate.
What is the SMILES notation for deuterio 3-amino-2-methyl-4-oxohex-5-ene-3-sulfonate?
The canonical SMILES for deuterio 3-amino-2-methyl-4-oxohex-5-ene-3-sulfonate is [2H]OS(=O)(=O)C(N)(C(=O)C=C)C(C)C.
What is the InChIKey of deuterio 3-amino-2-methyl-4-oxohex-5-ene-3-sulfonate?
The InChIKey is QRTISSHILWDAEF-DYCDLGHISA-N. The full InChI is InChI=1S/C7H13NO4S/c1-4-6(9)7(8,5(2)3)13(10,11)12/h4-5H,1,8H2,2-3H3,(H,10,11,12)/i/hD.
What are the key properties of deuterio 3-amino-2-methyl-4-oxohex-5-ene-3-sulfonate?
deuterio 3-amino-2-methyl-4-oxohex-5-ene-3-sulfonate has a molecular weight of 208.26 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio 3-amino-2-methyl-4-oxohex-5-ene-3-sulfonate is sourced from PubChem (CID 175896925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).