sodium;1-[(5-amino-2-methylidene-5-oxopent-3-enoyl)amino]propane-1-sulfonic acid;prop-2-enoate

C12H17N2NaO7S — CID 87880986

IUPACsodium;1-[(5-amino-2-methylidene-5-oxopent-3-enoyl)amino]propane-1-sulfonic acid;prop-2-enoate
SMILESC=C(C=CC(N)=O)C(=O)NC(CC)S(=O)(=O)O.C=CC(=O)[O-].[Na+]
InChIInChI=1S/C9H14N2O5S.C3H4O2.Na/c1-3-8(17(14,15)16)11-9(13)6(2)4-5-7(10)12;1-2-3(4)5;/h4-5,8H,2-3H2,1H3,(H2,10,12)(H,11,13)(H,14,15,16);2H,1H2,(H,4,5);/q;;+1/p-1
InChIKeyILFODMIBNXLEHE-UHFFFAOYSA-M
MW356.33 g/mol
LogP-4.75
Rot. Bonds7

About sodium;1-[(5-amino-2-methylidene-5-oxopent-3-enoyl)amino]propane-1-sulfonic acid;prop-2-enoate

sodium;1-[(5-amino-2-methylidene-5-oxopent-3-enoyl)amino]propane-1-sulfonic acid;prop-2-enoate (PubChem CID 87880986) has the molecular formula C12H17N2NaO7S and a molecular weight of 356.33 g/mol. Its IUPAC name is sodium;1-[(5-amino-2-methylidene-5-oxopent-3-enoyl)amino]propane-1-sulfonic acid;prop-2-enoate.

Molecular Properties

Compound Namesodium;1-[(5-amino-2-methylidene-5-oxopent-3-enoyl)amino]propane-1-sulfonic acid;prop-2-enoate
PubChem CID87880986
Molecular FormulaC12H17N2NaO7S
Molecular Weight356.33 g/mol
Exact Mass356.07
IUPAC Namesodium;1-[(5-amino-2-methylidene-5-oxopent-3-enoyl)amino]propane-1-sulfonic acid;prop-2-enoate
SMILESC=C(C=CC(N)=O)C(=O)NC(CC)S(=O)(=O)O.C=CC(=O)[O-].[Na+]
InChIInChI=1S/C9H14N2O5S.C3H4O2.Na/c1-3-8(17(14,15)16)11-9(13)6(2)4-5-7(10)12;1-2-3(4)5;/h4-5,8H,2-3H2,1H3,(H2,10,12)(H,11,13)(H,14,15,16);2H,1H2,(H,4,5);/q;;+1/p-1
InChIKeyILFODMIBNXLEHE-UHFFFAOYSA-M
XLogP-4.75
TPSA166.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 5-4.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride
CID 175370370
disodium;propanamide;propanoate;prop-2-enamide;prop-2-enoate
CID 159964007
disodium;bis(prop-2-enamide);bis(prop-2-enoate)
CID 173417744
sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate
CID 23683370
1-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid
CID 175966630
2-methyl-1-(2-methylidenebut-3-enoylamino)propane-1-sulfonic acid
CID 139983159
potassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate
CID 87553000
disodium;but-2-enedioate;prop-2-enamide;prop-2-enoic acid
CID 173333490
1-aminopropane-1-sulfonic acid;prop-2-enoic acid
CID 162096316
1-(hexadecanoylamino)propane-1-sulfonic acid
CID 156636169
1-hydrazinylpropane-1-sulfonic acid
CID 15566458
sodium;prop-2-enamide;acetate
CID 87656488

Frequently Asked Questions

What is the IUPAC name of sodium;1-[(5-amino-2-methylidene-5-oxopent-3-enoyl)amino]propane-1-sulfonic acid;prop-2-enoate?
The IUPAC name of sodium;1-[(5-amino-2-methylidene-5-oxopent-3-enoyl)amino]propane-1-sulfonic acid;prop-2-enoate (CID 87880986) is sodium;1-[(5-amino-2-methylidene-5-oxopent-3-enoyl)amino]propane-1-sulfonic acid;prop-2-enoate.
What is the SMILES notation for sodium;1-[(5-amino-2-methylidene-5-oxopent-3-enoyl)amino]propane-1-sulfonic acid;prop-2-enoate?
The canonical SMILES for sodium;1-[(5-amino-2-methylidene-5-oxopent-3-enoyl)amino]propane-1-sulfonic acid;prop-2-enoate is C=C(C=CC(N)=O)C(=O)NC(CC)S(=O)(=O)O.C=CC(=O)[O-].[Na+].
What is the InChIKey of sodium;1-[(5-amino-2-methylidene-5-oxopent-3-enoyl)amino]propane-1-sulfonic acid;prop-2-enoate?
The InChIKey is ILFODMIBNXLEHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N2O5S.C3H4O2.Na/c1-3-8(17(14,15)16)11-9(13)6(2)4-5-7(10)12;1-2-3(4)5;/h4-5,8H,2-3H2,1H3,(H2,10,12)(H,11,13)(H,14,15,16);2H,1H2,(H,4,5);/q;;+1/p-1.
What are the key properties of sodium;1-[(5-amino-2-methylidene-5-oxopent-3-enoyl)amino]propane-1-sulfonic acid;prop-2-enoate?
sodium;1-[(5-amino-2-methylidene-5-oxopent-3-enoyl)amino]propane-1-sulfonic acid;prop-2-enoate has a molecular weight of 356.33 g/mol, XLogP of -4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[(5-amino-2-methylidene-5-oxopent-3-enoyl)amino]propane-1-sulfonic acid;prop-2-enoate is sourced from PubChem (CID 87880986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).