3-acetamido-6-amino-4-oxo-5-sulfohexanoic acid

C8H14N2O7S — CID 19976077

IUPAC3-acetamido-6-amino-4-oxo-5-sulfohexanoic acid
SMILESCC(=O)NC(CC(=O)O)C(=O)C(CN)S(=O)(=O)O
InChIInChI=1S/C8H14N2O7S/c1-4(11)10-5(2-7(12)13)8(14)6(3-9)18(15,16)17/h5-6H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,15,16,17)
InChIKeyFJPSXTCVCQCZBT-UHFFFAOYSA-N
MW282.27 g/mol
LogP-2.25
Rot. Bonds7

About 3-acetamido-6-amino-4-oxo-5-sulfohexanoic acid

3-acetamido-6-amino-4-oxo-5-sulfohexanoic acid (PubChem CID 19976077) has the molecular formula C8H14N2O7S and a molecular weight of 282.27 g/mol. Its IUPAC name is 3-acetamido-6-amino-4-oxo-5-sulfohexanoic acid.

Molecular Properties

Compound Name3-acetamido-6-amino-4-oxo-5-sulfohexanoic acid
PubChem CID19976077
Molecular FormulaC8H14N2O7S
Molecular Weight282.27 g/mol
Exact Mass282.05
IUPAC Name3-acetamido-6-amino-4-oxo-5-sulfohexanoic acid
SMILESCC(=O)NC(CC(=O)O)C(=O)C(CN)S(=O)(=O)O
InChIInChI=1S/C8H14N2O7S/c1-4(11)10-5(2-7(12)13)8(14)6(3-9)18(15,16)17/h5-6H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,15,16,17)
InChIKeyFJPSXTCVCQCZBT-UHFFFAOYSA-N
XLogP-2.25
TPSA163.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 5-2.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-oxobutane-2-sulfonic acid
CID 18617870
tris(2-acetamidobutanedioic acid);phosphane
CID 174666186
propane-1,2-diamine;bis(2-sulfobutanedioic acid)
CID 23212052
(3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid
CID 71355612
1,4-diamino-5-methyl-3-oxoheptane-2-sulfonic acid
CID 19926522
(2S,4R)-1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonic acid
CID 28766744
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134578735
2-sulfobutanedioic acid;hydrate
CID 87187855
4-oxo-3-sulfo-4-sulfooxybutanoic acid
CID 57247480
(2S)-2-acetamido-4-sulfobutanoic acid
CID 154303467
sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
CID 173222735
potassium;hydride;2-sulfobutanedioic acid
CID 173197982

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-6-amino-4-oxo-5-sulfohexanoic acid?
The IUPAC name of 3-acetamido-6-amino-4-oxo-5-sulfohexanoic acid (CID 19976077) is 3-acetamido-6-amino-4-oxo-5-sulfohexanoic acid.
What is the SMILES notation for 3-acetamido-6-amino-4-oxo-5-sulfohexanoic acid?
The canonical SMILES for 3-acetamido-6-amino-4-oxo-5-sulfohexanoic acid is CC(=O)NC(CC(=O)O)C(=O)C(CN)S(=O)(=O)O.
What is the InChIKey of 3-acetamido-6-amino-4-oxo-5-sulfohexanoic acid?
The InChIKey is FJPSXTCVCQCZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O7S/c1-4(11)10-5(2-7(12)13)8(14)6(3-9)18(15,16)17/h5-6H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,15,16,17).
What are the key properties of 3-acetamido-6-amino-4-oxo-5-sulfohexanoic acid?
3-acetamido-6-amino-4-oxo-5-sulfohexanoic acid has a molecular weight of 282.27 g/mol, XLogP of -2.25, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-6-amino-4-oxo-5-sulfohexanoic acid is sourced from PubChem (CID 19976077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).