4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-3-sulfobutanoic acid

C8H13NO7S — CID 143888024

IUPAC4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-3-sulfobutanoic acid
SMILESCN(CC(CC(=O)O)S(=O)(=O)O)C(=O)/C=C\O
InChIInChI=1S/C8H13NO7S/c1-9(7(11)2-3-10)5-6(4-8(12)13)17(14,15)16/h2-3,6,10H,4-5H2,1H3,(H,12,13)(H,14,15,16)/b3-2-
InChIKeyGJBDWIQQXKPVJH-IHWYPQMZSA-N
MW267.26 g/mol
LogP-0.75
Rot. Bonds6

About 4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-3-sulfobutanoic acid

4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-3-sulfobutanoic acid (PubChem CID 143888024) has the molecular formula C8H13NO7S and a molecular weight of 267.26 g/mol. Its IUPAC name is 4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-3-sulfobutanoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-3-sulfobutanoic acid
PubChem CID143888024
Molecular FormulaC8H13NO7S
Molecular Weight267.26 g/mol
Exact Mass267.04
IUPAC Name4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-3-sulfobutanoic acid
SMILESCN(CC(CC(=O)O)S(=O)(=O)O)C(=O)/C=C\O
InChIInChI=1S/C8H13NO7S/c1-9(7(11)2-3-10)5-6(4-8(12)13)17(14,15)16/h2-3,6,10H,4-5H2,1H3,(H,12,13)(H,14,15,16)/b3-2-
InChIKeyGJBDWIQQXKPVJH-IHWYPQMZSA-N
XLogP-0.75
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium;hydride;3-sulfopentanoic acid
CID 174879904
azane;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid
CID 87438515
3-(2,2-dimethylhydrazinyl)butanoic acid;sulfuric acid
CID 87301928
2-[but-2-enoyl(methyl)amino]acetic acid
CID 74314380
4-[[(E)-but-2-enoyl]-methylamino]butanoic acid
CID 43151833
2-sulfobutanedioic acid;hydrate
CID 87187855
3-amino-4-[methyl(propan-2-yl)amino]butanoic acid
CID 115241535
3-(diethylamino)-N-ethyl-N-methylprop-2-enamide
CID 174919518
potassium;hydride;2-sulfobutanedioic acid
CID 173197982
N-methyl-N-(2-methylpropyl)-2-oxoacetamide
CID 115165999
2-[carboxymethyl(2-hydroxyethenyl)amino]acetic acid
CID 158618990
prop-2-enoic acid;2-sulfobutanedioic acid
CID 88775821

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-3-sulfobutanoic acid?
The IUPAC name of 4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-3-sulfobutanoic acid (CID 143888024) is 4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-3-sulfobutanoic acid.
What is the SMILES notation for 4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-3-sulfobutanoic acid?
The canonical SMILES for 4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-3-sulfobutanoic acid is CN(CC(CC(=O)O)S(=O)(=O)O)C(=O)/C=C\O.
What is the InChIKey of 4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-3-sulfobutanoic acid?
The InChIKey is GJBDWIQQXKPVJH-IHWYPQMZSA-N. The full InChI is InChI=1S/C8H13NO7S/c1-9(7(11)2-3-10)5-6(4-8(12)13)17(14,15)16/h2-3,6,10H,4-5H2,1H3,(H,12,13)(H,14,15,16)/b3-2-.
What are the key properties of 4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-3-sulfobutanoic acid?
4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-3-sulfobutanoic acid has a molecular weight of 267.26 g/mol, XLogP of -0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]-3-sulfobutanoic acid is sourced from PubChem (CID 143888024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).