2-(2-sulfoethylamino)pentanedioic acid

C7H13NO7S — CID 18425093

IUPAC2-(2-sulfoethylamino)pentanedioic acid
SMILESO=C(O)CCC(NCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C7H13NO7S/c9-6(10)2-1-5(7(11)12)8-3-4-16(13,14)15/h5,8H,1-4H2,(H,9,10)(H,11,12)(H,13,14,15)
InChIKeyUWRLZJRHSWQCQV-UHFFFAOYSA-N
MW255.25 g/mol
LogP-1.22
Rot. Bonds8

About 2-(2-sulfoethylamino)pentanedioic acid

2-(2-sulfoethylamino)pentanedioic acid (PubChem CID 18425093) has the molecular formula C7H13NO7S and a molecular weight of 255.25 g/mol. Its IUPAC name is 2-(2-sulfoethylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(2-sulfoethylamino)pentanedioic acid
PubChem CID18425093
Molecular FormulaC7H13NO7S
Molecular Weight255.25 g/mol
Exact Mass255.04
IUPAC Name2-(2-sulfoethylamino)pentanedioic acid
SMILESO=C(O)CCC(NCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C7H13NO7S/c9-6(10)2-1-5(7(11)12)8-3-4-16(13,14)15/h5,8H,1-4H2,(H,9,10)(H,11,12)(H,13,14,15)
InChIKeyUWRLZJRHSWQCQV-UHFFFAOYSA-N
XLogP-1.22
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-sulfanyl-2-(2-sulfoethylamino)propanoic acid
CID 155167279
(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
(2S)-2-(3-hydroxypropylamino)pentanedioic acid
CID 87223062
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
(2S)-2-(3-fluoropropylamino)pentanedioic acid
CID 142782231
2-(3-fluoropropylamino)pentanedioic acid
CID 174597642
(2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid
CID 175804889
2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid
CID 123728829
(2S)-2-[[(2S)-2-(2-aminoethylamino)-2-carboxyethyl]amino]pentanedioic acid
CID 129095324
2-(2-cyanoethylamino)pentanedioic acid
CID 23424376
(2S)-2-(3-deuteriopropylamino)pentanedioic acid
CID 141245026

Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfoethylamino)pentanedioic acid?
The IUPAC name of 2-(2-sulfoethylamino)pentanedioic acid (CID 18425093) is 2-(2-sulfoethylamino)pentanedioic acid.
What is the SMILES notation for 2-(2-sulfoethylamino)pentanedioic acid?
The canonical SMILES for 2-(2-sulfoethylamino)pentanedioic acid is O=C(O)CCC(NCCS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-(2-sulfoethylamino)pentanedioic acid?
The InChIKey is UWRLZJRHSWQCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO7S/c9-6(10)2-1-5(7(11)12)8-3-4-16(13,14)15/h5,8H,1-4H2,(H,9,10)(H,11,12)(H,13,14,15).
What are the key properties of 2-(2-sulfoethylamino)pentanedioic acid?
2-(2-sulfoethylamino)pentanedioic acid has a molecular weight of 255.25 g/mol, XLogP of -1.22, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfoethylamino)pentanedioic acid is sourced from PubChem (CID 18425093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).