4-(aminomethyl)-4-sulfoheptanedioic acid

C8H15NO7S — CID 174920771

IUPAC4-(aminomethyl)-4-sulfoheptanedioic acid
SMILESNCC(CCC(=O)O)(CCC(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H15NO7S/c9-5-8(17(14,15)16,3-1-6(10)11)4-2-7(12)13/h1-5,9H2,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyRRVSNFLVLVIIAQ-UHFFFAOYSA-N
MW269.27 g/mol
LogP-0.70
Rot. Bonds8

About 4-(aminomethyl)-4-sulfoheptanedioic acid

4-(aminomethyl)-4-sulfoheptanedioic acid (PubChem CID 174920771) has the molecular formula C8H15NO7S and a molecular weight of 269.27 g/mol. Its IUPAC name is 4-(aminomethyl)-4-sulfoheptanedioic acid.

Molecular Properties

Compound Name4-(aminomethyl)-4-sulfoheptanedioic acid
PubChem CID174920771
Molecular FormulaC8H15NO7S
Molecular Weight269.27 g/mol
Exact Mass269.06
IUPAC Name4-(aminomethyl)-4-sulfoheptanedioic acid
SMILESNCC(CCC(=O)O)(CCC(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H15NO7S/c9-5-8(17(14,15)16,3-1-6(10)11)4-2-7(12)13/h1-5,9H2,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyRRVSNFLVLVIIAQ-UHFFFAOYSA-N
XLogP-0.70
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 5-0.70
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

(2S)-2-amino-2-sulfooxypentanedioic acid
CID 11322472
(4S)-4-(aminomethyl)-5,5-difluoro-4-hydroxypentanoic acid
CID 129452449
5-amino-4-methyl-4-sulfanylpentanoic acid
CID 21447959
4,4-diaminoheptanedioic acid
CID 158684867
4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid
CID 22000775
butanedioic acid;sulfane;sulfuric acid
CID 172824960
2-octyl-2-sulfopentanedioic acid
CID 22413088
4,4-dihydroxyheptanedioic acid
CID 87892288
2-aminoacetic acid;azane;sulfuric acid
CID 173374515
2-aminoacetic acid;iron;sulfuric acid
CID 87224971
3-amino-2-methyl-2-sulfopropanoic acid
CID 20561416
4-amino-4-methylpentanoic acid
CID 158438218

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-4-sulfoheptanedioic acid?
The IUPAC name of 4-(aminomethyl)-4-sulfoheptanedioic acid (CID 174920771) is 4-(aminomethyl)-4-sulfoheptanedioic acid.
What is the SMILES notation for 4-(aminomethyl)-4-sulfoheptanedioic acid?
The canonical SMILES for 4-(aminomethyl)-4-sulfoheptanedioic acid is NCC(CCC(=O)O)(CCC(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-(aminomethyl)-4-sulfoheptanedioic acid?
The InChIKey is RRVSNFLVLVIIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO7S/c9-5-8(17(14,15)16,3-1-6(10)11)4-2-7(12)13/h1-5,9H2,(H,10,11)(H,12,13)(H,14,15,16).
What are the key properties of 4-(aminomethyl)-4-sulfoheptanedioic acid?
4-(aminomethyl)-4-sulfoheptanedioic acid has a molecular weight of 269.27 g/mol, XLogP of -0.70, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-4-sulfoheptanedioic acid is sourced from PubChem (CID 174920771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).