2,3-bis(2-aminoethyl)-2-sulfobutanedioic acid

C8H16N2O7S — CID 20512976

IUPAC2,3-bis(2-aminoethyl)-2-sulfobutanedioic acid
SMILESNCCC(C(=O)O)C(CCN)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H16N2O7S/c9-3-1-5(6(11)12)8(2-4-10,7(13)14)18(15,16)17/h5H,1-4,9-10H2,(H,11,12)(H,13,14)(H,15,16,17)
InChIKeyRYYVDXPZSMQDKX-UHFFFAOYSA-N
MW284.29 g/mol
LogP-1.90
Rot. Bonds8

About 2,3-bis(2-aminoethyl)-2-sulfobutanedioic acid

2,3-bis(2-aminoethyl)-2-sulfobutanedioic acid (PubChem CID 20512976) has the molecular formula C8H16N2O7S and a molecular weight of 284.29 g/mol. Its IUPAC name is 2,3-bis(2-aminoethyl)-2-sulfobutanedioic acid.

Molecular Properties

Compound Name2,3-bis(2-aminoethyl)-2-sulfobutanedioic acid
PubChem CID20512976
Molecular FormulaC8H16N2O7S
Molecular Weight284.29 g/mol
Exact Mass284.07
IUPAC Name2,3-bis(2-aminoethyl)-2-sulfobutanedioic acid
SMILESNCCC(C(=O)O)C(CCN)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H16N2O7S/c9-3-1-5(6(11)12)8(2-4-10,7(13)14)18(15,16)17/h5H,1-4,9-10H2,(H,11,12)(H,13,14)(H,15,16,17)
InChIKeyRYYVDXPZSMQDKX-UHFFFAOYSA-N
XLogP-1.90
TPSA181.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 5-1.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;2,3-bis(2-aminoethyl)-2-sulfobutanedioate
CID 88732906
azane;2,3-didodecyl-2-sulfobutanedioic acid
CID 173066079
azane;2,3-didecyl-2-sulfobutanedioic acid
CID 173238885
sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride
CID 173009804
magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride
CID 174056116
azane;3-ethyl-2-hexyl-2-sulfobutanedioic acid
CID 174630918
2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid
CID 11530508
3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid
CID 87451305
2-sulfo-2,3-bis[2-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]butanedioic acid
CID 57179663
sodium;2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid;hydride
CID 173013168
4-amino-2-methylsulfonylbutanoic acid
CID 64693404
1,3-diaminopentane-3-sulfonic acid
CID 135144656

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-aminoethyl)-2-sulfobutanedioic acid?
The IUPAC name of 2,3-bis(2-aminoethyl)-2-sulfobutanedioic acid (CID 20512976) is 2,3-bis(2-aminoethyl)-2-sulfobutanedioic acid.
What is the SMILES notation for 2,3-bis(2-aminoethyl)-2-sulfobutanedioic acid?
The canonical SMILES for 2,3-bis(2-aminoethyl)-2-sulfobutanedioic acid is NCCC(C(=O)O)C(CCN)(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2,3-bis(2-aminoethyl)-2-sulfobutanedioic acid?
The InChIKey is RYYVDXPZSMQDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O7S/c9-3-1-5(6(11)12)8(2-4-10,7(13)14)18(15,16)17/h5H,1-4,9-10H2,(H,11,12)(H,13,14)(H,15,16,17).
What are the key properties of 2,3-bis(2-aminoethyl)-2-sulfobutanedioic acid?
2,3-bis(2-aminoethyl)-2-sulfobutanedioic acid has a molecular weight of 284.29 g/mol, XLogP of -1.90, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-aminoethyl)-2-sulfobutanedioic acid is sourced from PubChem (CID 20512976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).