2,6-diamino-5-sulfohexanoic acid

C6H14N2O5S — CID 174656340

IUPAC2,6-diamino-5-sulfohexanoic acid
SMILESNCC(CCC(N)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H14N2O5S/c7-3-4(14(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H,11,12,13)
InChIKeyYOMKSZSNZSHYQN-UHFFFAOYSA-N
MW226.25 g/mol
LogP-1.61
Rot. Bonds6

About 2,6-diamino-5-sulfohexanoic acid

2,6-diamino-5-sulfohexanoic acid (PubChem CID 174656340) has the molecular formula C6H14N2O5S and a molecular weight of 226.25 g/mol. Its IUPAC name is 2,6-diamino-5-sulfohexanoic acid.

Molecular Properties

Compound Name2,6-diamino-5-sulfohexanoic acid
PubChem CID174656340
Molecular FormulaC6H14N2O5S
Molecular Weight226.25 g/mol
Exact Mass226.06
IUPAC Name2,6-diamino-5-sulfohexanoic acid
SMILESNCC(CCC(N)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H14N2O5S/c7-3-4(14(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H,11,12,13)
InChIKeyYOMKSZSNZSHYQN-UHFFFAOYSA-N
XLogP-1.61
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 5-1.61
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

2,7-diamino-5-sulfoheptanoic acid
CID 174390686
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
1-aminopentane-2-sulfonic acid
CID 88729087
(5S)-2,6-diamino-5-hydroxyhexanoic acid
CID 123323181
1,5-diaminopentane-2-sulfonic acid
CID 130176465
bis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate
CID 131850163
(2S)-2,5-diaminopentanoic acid;sulfuric acid;hydrate
CID 175762973
2,6-diamino-5-hydroxyhexanoic acid;hydrochloride
CID 2724399
(2S)-2,6-diamino-5-deuteriooxyhexanoic acid
CID 57084949
(2S)-2,6-diamino-5-chlorohexanoic acid
CID 87151672
2,4-diaminobutanoic acid
CID 158725018
2,3-diaminopropanoic acid
CID 160927094

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-5-sulfohexanoic acid?
The IUPAC name of 2,6-diamino-5-sulfohexanoic acid (CID 174656340) is 2,6-diamino-5-sulfohexanoic acid.
What is the SMILES notation for 2,6-diamino-5-sulfohexanoic acid?
The canonical SMILES for 2,6-diamino-5-sulfohexanoic acid is NCC(CCC(N)C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2,6-diamino-5-sulfohexanoic acid?
The InChIKey is YOMKSZSNZSHYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O5S/c7-3-4(14(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H,11,12,13).
What are the key properties of 2,6-diamino-5-sulfohexanoic acid?
2,6-diamino-5-sulfohexanoic acid has a molecular weight of 226.25 g/mol, XLogP of -1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-5-sulfohexanoic acid is sourced from PubChem (CID 174656340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).