(2R,3S)-3-amino-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-4-oxoazetidine-1-sulfonic acid

C9H14N2O6S — CID 131715083

IUPAC(2R,3S)-3-amino-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-4-oxoazetidine-1-sulfonic acid
SMILESCCOC(=O)/C=C(/C)[C@@H]1[C@H](N)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C9H14N2O6S/c1-3-17-6(12)4-5(2)8-7(10)9(13)11(8)18(14,15)16/h4,7-8H,3,10H2,1-2H3,(H,14,15,16)/b5-4-/t7-,8+/m0/s1
InChIKeyGJXYZWTUAAVTEI-GBSWACPJSA-N
MW278.29 g/mol
LogP-1.16
Rot. Bonds4

About (2R,3S)-3-amino-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-4-oxoazetidine-1-sulfonic acid

(2R,3S)-3-amino-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-4-oxoazetidine-1-sulfonic acid (PubChem CID 131715083) has the molecular formula C9H14N2O6S and a molecular weight of 278.29 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-4-oxoazetidine-1-sulfonic acid
PubChem CID131715083
Molecular FormulaC9H14N2O6S
Molecular Weight278.29 g/mol
Exact Mass278.06
IUPAC Name(2R,3S)-3-amino-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-4-oxoazetidine-1-sulfonic acid
SMILESCCOC(=O)/C=C(/C)[C@@H]1[C@H](N)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C9H14N2O6S/c1-3-17-6(12)4-5(2)8-7(10)9(13)11(8)18(14,15)16/h4,7-8H,3,10H2,1-2H3,(H,14,15,16)/b5-4-/t7-,8+/m0/s1
InChIKeyGJXYZWTUAAVTEI-GBSWACPJSA-N
XLogP-1.16
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3S)-3-amino-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-4-oxoazetidine-1-sulfonic acid with MolForge

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Related Compounds

(2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid
CID 131715085
3-ethenyl-2-ethoxycarbonyl-4-oxoazetidine-1-sulfonic acid
CID 19748795
(2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 159927921
ethyl (E)-3-cyclobutylbut-2-enoate
CID 89095848
ethyl (E)-3-cyclopentylbut-2-enoate
CID 89095864
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (Z)-3-chloro-4-hydroxybut-2-enoate
CID 10702187
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
diethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate
CID 11402949
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate
CID 13275257
ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2R,3S)-3-amino-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-4-oxoazetidine-1-sulfonic acid (CID 131715083) is (2R,3S)-3-amino-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2R,3S)-3-amino-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2R,3S)-3-amino-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-4-oxoazetidine-1-sulfonic acid is CCOC(=O)/C=C(/C)[C@@H]1[C@H](N)C(=O)N1S(=O)(=O)O.
What is the InChIKey of (2R,3S)-3-amino-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-4-oxoazetidine-1-sulfonic acid?
The InChIKey is GJXYZWTUAAVTEI-GBSWACPJSA-N. The full InChI is InChI=1S/C9H14N2O6S/c1-3-17-6(12)4-5(2)8-7(10)9(13)11(8)18(14,15)16/h4,7-8H,3,10H2,1-2H3,(H,14,15,16)/b5-4-/t7-,8+/m0/s1.
What are the key properties of (2R,3S)-3-amino-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-4-oxoazetidine-1-sulfonic acid?
(2R,3S)-3-amino-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 278.29 g/mol, XLogP of -1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 131715083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).