1-[(3-amino-3-oxoprop-1-en-2-yl)-prop-2-enoylamino]-3-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-methylpropane-1-sulfonic acid

C16H23N3O6S — CID 87362403

IUPAC1-[(3-amino-3-oxoprop-1-en-2-yl)-prop-2-enoylamino]-3-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-methylpropane-1-sulfonic acid
SMILESC=CC(=O)N(C(=C)C(N)=O)C(C(C)CC1CCN(C=C)C1=O)S(=O)(=O)O
InChIInChI=1S/C16H23N3O6S/c1-5-13(20)19(11(4)14(17)21)16(26(23,24)25)10(3)9-12-7-8-18(6-2)15(12)22/h5-6,10,12,16H,1-2,4,7-9H2,3H3,(H2,17,21)(H,23,24,25)
InChIKeyLGLPIAVRDAPVEE-UHFFFAOYSA-N
MW385.44 g/mol
LogP0.23
Rot. Bonds9

About 1-[(3-amino-3-oxoprop-1-en-2-yl)-prop-2-enoylamino]-3-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-methylpropane-1-sulfonic acid

1-[(3-amino-3-oxoprop-1-en-2-yl)-prop-2-enoylamino]-3-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-methylpropane-1-sulfonic acid (PubChem CID 87362403) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is 1-[(3-amino-3-oxoprop-1-en-2-yl)-prop-2-enoylamino]-3-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1-[(3-amino-3-oxoprop-1-en-2-yl)-prop-2-enoylamino]-3-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-methylpropane-1-sulfonic acid
PubChem CID87362403
Molecular FormulaC16H23N3O6S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Name1-[(3-amino-3-oxoprop-1-en-2-yl)-prop-2-enoylamino]-3-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-methylpropane-1-sulfonic acid
SMILESC=CC(=O)N(C(=C)C(N)=O)C(C(C)CC1CCN(C=C)C1=O)S(=O)(=O)O
InChIInChI=1S/C16H23N3O6S/c1-5-13(20)19(11(4)14(17)21)16(26(23,24)25)10(3)9-12-7-8-18(6-2)15(12)22/h5-6,10,12,16H,1-2,4,7-9H2,3H3,(H2,17,21)(H,23,24,25)
InChIKeyLGLPIAVRDAPVEE-UHFFFAOYSA-N
XLogP0.23
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 50.23
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

1-ethenyl-3-ethylpyrrolidin-2-one
CID 14205343
1-ethenyl-2-oxopyrrolidine-3-carboxamide
CID 134257442
1-ethenyl-3-propan-2-ylpyrrolidin-2-one
CID 102267367
1-ethenyl-3-(oxiran-2-ylmethyl)pyrrolidin-2-one
CID 102267370
azane;1-ethenylpyrrolidin-2-one;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid
CID 146418341
1-ethenyl-3-ethylazepan-2-one
CID 18935097
N,N-di(propan-2-yl)prop-2-enamide;ruthenium
CID 90254621
ethenyl 2-chloro-2-(1-ethenyl-2-oxopyrrolidin-3-yl)acetate
CID 139994557
1-ethenyl-3-silylpyrrolidin-2-one
CID 173018003
6-[(Z)-2-methylbut-2-enoyl]oxyhexyl 1-ethenyl-2-oxopyrrolidine-3-carboxylate
CID 158590908
2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enoic acid
CID 69316608
3-(cyclohexanecarbonyl)-1-ethenylpyrrolidin-2-one
CID 131332801

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-3-oxoprop-1-en-2-yl)-prop-2-enoylamino]-3-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-methylpropane-1-sulfonic acid?
The IUPAC name of 1-[(3-amino-3-oxoprop-1-en-2-yl)-prop-2-enoylamino]-3-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-methylpropane-1-sulfonic acid (CID 87362403) is 1-[(3-amino-3-oxoprop-1-en-2-yl)-prop-2-enoylamino]-3-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 1-[(3-amino-3-oxoprop-1-en-2-yl)-prop-2-enoylamino]-3-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 1-[(3-amino-3-oxoprop-1-en-2-yl)-prop-2-enoylamino]-3-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-methylpropane-1-sulfonic acid is C=CC(=O)N(C(=C)C(N)=O)C(C(C)CC1CCN(C=C)C1=O)S(=O)(=O)O.
What is the InChIKey of 1-[(3-amino-3-oxoprop-1-en-2-yl)-prop-2-enoylamino]-3-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-methylpropane-1-sulfonic acid?
The InChIKey is LGLPIAVRDAPVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6S/c1-5-13(20)19(11(4)14(17)21)16(26(23,24)25)10(3)9-12-7-8-18(6-2)15(12)22/h5-6,10,12,16H,1-2,4,7-9H2,3H3,(H2,17,21)(H,23,24,25).
What are the key properties of 1-[(3-amino-3-oxoprop-1-en-2-yl)-prop-2-enoylamino]-3-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-methylpropane-1-sulfonic acid?
1-[(3-amino-3-oxoprop-1-en-2-yl)-prop-2-enoylamino]-3-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-methylpropane-1-sulfonic acid has a molecular weight of 385.44 g/mol, XLogP of 0.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-3-oxoprop-1-en-2-yl)-prop-2-enoylamino]-3-(1-ethenyl-2-oxopyrrolidin-3-yl)-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 87362403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).