3-amino-6-oxo-6-(sulfomethylamino)hexanoic acid

C7H14N2O6S — CID 129154625

IUPAC3-amino-6-oxo-6-(sulfomethylamino)hexanoic acid
SMILESNC(CCC(=O)NCS(=O)(=O)O)CC(=O)O
InChIInChI=1S/C7H14N2O6S/c8-5(3-7(11)12)1-2-6(10)9-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)
InChIKeyJFUQVCFNCGJYGU-UHFFFAOYSA-N
MW254.26 g/mol
LogP-1.47
Rot. Bonds7

About 3-amino-6-oxo-6-(sulfomethylamino)hexanoic acid

3-amino-6-oxo-6-(sulfomethylamino)hexanoic acid (PubChem CID 129154625) has the molecular formula C7H14N2O6S and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-amino-6-oxo-6-(sulfomethylamino)hexanoic acid.

Molecular Properties

Compound Name3-amino-6-oxo-6-(sulfomethylamino)hexanoic acid
PubChem CID129154625
Molecular FormulaC7H14N2O6S
Molecular Weight254.26 g/mol
Exact Mass254.06
IUPAC Name3-amino-6-oxo-6-(sulfomethylamino)hexanoic acid
SMILESNC(CCC(=O)NCS(=O)(=O)O)CC(=O)O
InChIInChI=1S/C7H14N2O6S/c8-5(3-7(11)12)1-2-6(10)9-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)
InChIKeyJFUQVCFNCGJYGU-UHFFFAOYSA-N
XLogP-1.47
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 5-1.47
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-amino-4-[[1-[[1,4-dioxo-1,4-bis(sulfomethylamino)butan-2-yl]amino]-1,4-dioxo-4-(sulfomethylamino)butan-2-yl]amino]-4-oxobutanoyl]amino]methanesulfonic acid
CID 140912128
(3S)-3-amino-6-oxo-6-(tritylamino)hexanoic acid
CID 121225741
3-aminodocosanedioic acid
CID 57269564
azane;3,5-diaminopentanoic acid
CID 173202896
(10-oxoundecanoylamino)methanesulfonic acid
CID 175775370
3-amino-7-(methylamino)heptanoic acid
CID 20510151
(3R)-3,6-diaminohexanoic acid;3,6-diaminohexanoic acid
CID 87126167
3-amino-12-hydroxydodecanoic acid
CID 146253643
2-aminobutanedioic acid;methanesulfonic acid
CID 87903305
3,7-diaminoheptanoic acid
CID 4695301
azane;3,5-diaminopentanoic acid;iron;hydrate
CID 173139840
4-(4-aminopentanoylamino)-3-methoxybutanoic acid
CID 103157265

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-oxo-6-(sulfomethylamino)hexanoic acid?
The IUPAC name of 3-amino-6-oxo-6-(sulfomethylamino)hexanoic acid (CID 129154625) is 3-amino-6-oxo-6-(sulfomethylamino)hexanoic acid.
What is the SMILES notation for 3-amino-6-oxo-6-(sulfomethylamino)hexanoic acid?
The canonical SMILES for 3-amino-6-oxo-6-(sulfomethylamino)hexanoic acid is NC(CCC(=O)NCS(=O)(=O)O)CC(=O)O.
What is the InChIKey of 3-amino-6-oxo-6-(sulfomethylamino)hexanoic acid?
The InChIKey is JFUQVCFNCGJYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O6S/c8-5(3-7(11)12)1-2-6(10)9-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15).
What are the key properties of 3-amino-6-oxo-6-(sulfomethylamino)hexanoic acid?
3-amino-6-oxo-6-(sulfomethylamino)hexanoic acid has a molecular weight of 254.26 g/mol, XLogP of -1.47, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-oxo-6-(sulfomethylamino)hexanoic acid is sourced from PubChem (CID 129154625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).