1-O-(prop-2-enoylamino) 4-O-sulfo butanedioate

C7H9NO8S — CID 87378455

IUPAC1-O-(prop-2-enoylamino) 4-O-sulfo butanedioate
SMILESC=CC(=O)NOC(=O)CCC(=O)OS(=O)(=O)O
InChIInChI=1S/C7H9NO8S/c1-2-5(9)8-15-6(10)3-4-7(11)16-17(12,13)14/h2H,1,3-4H2,(H,8,9)(H,12,13,14)
InChIKeyJADBKXCJFHLYTD-UHFFFAOYSA-N
MW267.21 g/mol
LogP-1.13
Rot. Bonds5

About 1-O-(prop-2-enoylamino) 4-O-sulfo butanedioate

1-O-(prop-2-enoylamino) 4-O-sulfo butanedioate (PubChem CID 87378455) has the molecular formula C7H9NO8S and a molecular weight of 267.21 g/mol. Its IUPAC name is 1-O-(prop-2-enoylamino) 4-O-sulfo butanedioate.

Molecular Properties

Compound Name1-O-(prop-2-enoylamino) 4-O-sulfo butanedioate
PubChem CID87378455
Molecular FormulaC7H9NO8S
Molecular Weight267.21 g/mol
Exact Mass267.00
IUPAC Name1-O-(prop-2-enoylamino) 4-O-sulfo butanedioate
SMILESC=CC(=O)NOC(=O)CCC(=O)OS(=O)(=O)O
InChIInChI=1S/C7H9NO8S/c1-2-5(9)8-15-6(10)3-4-7(11)16-17(12,13)14/h2H,1,3-4H2,(H,8,9)(H,12,13,14)
InChIKeyJADBKXCJFHLYTD-UHFFFAOYSA-N
XLogP-1.13
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate
CID 175365208
prop-2-enoylsulfamoyl propanoate
CID 174441844
azane;sulfo 2-aminoacetate
CID 173374535
1-O-(methylamino) 4-O-sulfamoyl butanedioate
CID 155253243
4-O-sulfo 1-O-tridecyl butanedioate
CID 87626037
disodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate
CID 173122737
2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic acid
CID 175054839
CID 86745857
CID 86745857
dodecanoic acid;4-oxo-4-sulfooxybutanoic acid
CID 159609759
2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate
CID 151282656
(prop-2-enoylamino) 3-methylbutane-1-sulfonate
CID 174766203
sodium;hydride;(prop-2-enoylamino)methanesulfonic acid
CID 173449632

Frequently Asked Questions

What is the IUPAC name of 1-O-(prop-2-enoylamino) 4-O-sulfo butanedioate?
The IUPAC name of 1-O-(prop-2-enoylamino) 4-O-sulfo butanedioate (CID 87378455) is 1-O-(prop-2-enoylamino) 4-O-sulfo butanedioate.
What is the SMILES notation for 1-O-(prop-2-enoylamino) 4-O-sulfo butanedioate?
The canonical SMILES for 1-O-(prop-2-enoylamino) 4-O-sulfo butanedioate is C=CC(=O)NOC(=O)CCC(=O)OS(=O)(=O)O.
What is the InChIKey of 1-O-(prop-2-enoylamino) 4-O-sulfo butanedioate?
The InChIKey is JADBKXCJFHLYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO8S/c1-2-5(9)8-15-6(10)3-4-7(11)16-17(12,13)14/h2H,1,3-4H2,(H,8,9)(H,12,13,14).
What are the key properties of 1-O-(prop-2-enoylamino) 4-O-sulfo butanedioate?
1-O-(prop-2-enoylamino) 4-O-sulfo butanedioate has a molecular weight of 267.21 g/mol, XLogP of -1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(prop-2-enoylamino) 4-O-sulfo butanedioate is sourced from PubChem (CID 87378455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).