2,7-diamino-5-sulfoheptanoic acid

C7H16N2O5S — CID 174390686

IUPAC2,7-diamino-5-sulfoheptanoic acid
SMILESNCCC(CCC(N)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C7H16N2O5S/c8-4-3-5(15(12,13)14)1-2-6(9)7(10)11/h5-6H,1-4,8-9H2,(H,10,11)(H,12,13,14)
InChIKeyVFQZTLKNQNQRMM-UHFFFAOYSA-N
MW240.28 g/mol
LogP-1.22
Rot. Bonds7

About 2,7-diamino-5-sulfoheptanoic acid

2,7-diamino-5-sulfoheptanoic acid (PubChem CID 174390686) has the molecular formula C7H16N2O5S and a molecular weight of 240.28 g/mol. Its IUPAC name is 2,7-diamino-5-sulfoheptanoic acid.

Molecular Properties

Compound Name2,7-diamino-5-sulfoheptanoic acid
PubChem CID174390686
Molecular FormulaC7H16N2O5S
Molecular Weight240.28 g/mol
Exact Mass240.08
IUPAC Name2,7-diamino-5-sulfoheptanoic acid
SMILESNCCC(CCC(N)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C7H16N2O5S/c8-4-3-5(15(12,13)14)1-2-6(9)7(10)11/h5-6H,1-4,8-9H2,(H,10,11)(H,12,13,14)
InChIKeyVFQZTLKNQNQRMM-UHFFFAOYSA-N
XLogP-1.22
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
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

2,6-diamino-5-sulfohexanoic acid
CID 174656340
2,4-diaminobutanoic acid
CID 158725018
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
1,6-diaminohexane-3-sulfonic acid
CID 19767334
(2S)-2,5-diaminopentanoic acid;sulfuric acid;hydrate
CID 175762973
bis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate
CID 131850163
(2S)-2,6-diaminohexanoic acid;hydrogen sulfate
CID 10377113
bis((2S)-2,6-diaminohexanoic acid);2-(2-sulfoethyldisulfanyl)ethanesulfonic acid
CID 11592269
butane-1,4-diamine;(2S)-2,5-diaminopentanoic acid
CID 87187240
bis(2,5-diaminopentanoic acid);trihydrochloride
CID 175233947
zinc 2,5-diaminopentanoic acid
CID 56838280
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004

Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-5-sulfoheptanoic acid?
The IUPAC name of 2,7-diamino-5-sulfoheptanoic acid (CID 174390686) is 2,7-diamino-5-sulfoheptanoic acid.
What is the SMILES notation for 2,7-diamino-5-sulfoheptanoic acid?
The canonical SMILES for 2,7-diamino-5-sulfoheptanoic acid is NCCC(CCC(N)C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2,7-diamino-5-sulfoheptanoic acid?
The InChIKey is VFQZTLKNQNQRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O5S/c8-4-3-5(15(12,13)14)1-2-6(9)7(10)11/h5-6H,1-4,8-9H2,(H,10,11)(H,12,13,14).
What are the key properties of 2,7-diamino-5-sulfoheptanoic acid?
2,7-diamino-5-sulfoheptanoic acid has a molecular weight of 240.28 g/mol, XLogP of -1.22, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diamino-5-sulfoheptanoic acid is sourced from PubChem (CID 174390686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).