7-acetamido-4-amino-5-oxo-6-sulfoheptanoic acid

C9H16N2O7S — CID 88708593

IUPAC7-acetamido-4-amino-5-oxo-6-sulfoheptanoic acid
SMILESCC(=O)NCC(C(=O)C(N)CCC(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H16N2O7S/c1-5(12)11-4-7(19(16,17)18)9(15)6(10)2-3-8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,16,17,18)
InChIKeyZFSQPVDWRJPZJU-UHFFFAOYSA-N
MW296.30 g/mol
LogP-1.86
Rot. Bonds8

About 7-acetamido-4-amino-5-oxo-6-sulfoheptanoic acid

7-acetamido-4-amino-5-oxo-6-sulfoheptanoic acid (PubChem CID 88708593) has the molecular formula C9H16N2O7S and a molecular weight of 296.30 g/mol. Its IUPAC name is 7-acetamido-4-amino-5-oxo-6-sulfoheptanoic acid.

Molecular Properties

Compound Name7-acetamido-4-amino-5-oxo-6-sulfoheptanoic acid
PubChem CID88708593
Molecular FormulaC9H16N2O7S
Molecular Weight296.30 g/mol
Exact Mass296.07
IUPAC Name7-acetamido-4-amino-5-oxo-6-sulfoheptanoic acid
SMILESCC(=O)NCC(C(=O)C(N)CCC(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H16N2O7S/c1-5(12)11-4-7(19(16,17)18)9(15)6(10)2-3-8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,16,17,18)
InChIKeyZFSQPVDWRJPZJU-UHFFFAOYSA-N
XLogP-1.86
TPSA163.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 5-1.86
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

2-aminopentanedioic acid;methanesulfonic acid
CID 87765060
(4R)-4-amino-6-methyl-5-oxoheptanoic acid
CID 139478351
4,6-diamino-5-oxooctanoic acid
CID 87431132
4-amino-5-oxo-5-(2-oxopropylamino)pentanoic acid
CID 123673519
5-dimethylsilyloxy-5-oxo-4-sulfopentanoic acid
CID 174712576
4-amino-5-(6-hydroxyhexylamino)-5-oxopentanoic acid
CID 107842457
(4R)-4-amino-5-methoxy-5-oxopentanoic acid
CID 54301988
(4R)-5-acetylperoxy-4-amino-5-oxopentanoic acid
CID 141485136
5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid
CID 64895797
3-[(6-acetamido-2-aminohexanoyl)amino]propanoic acid
CID 175463693
(4R)-4-amino-5-oxohexanoic acid;(2S)-2-aminopentanedioic acid;methane
CID 163711224
(4S)-4-amino-5-oxooctanoic acid
CID 90935550

Frequently Asked Questions

What is the IUPAC name of 7-acetamido-4-amino-5-oxo-6-sulfoheptanoic acid?
The IUPAC name of 7-acetamido-4-amino-5-oxo-6-sulfoheptanoic acid (CID 88708593) is 7-acetamido-4-amino-5-oxo-6-sulfoheptanoic acid.
What is the SMILES notation for 7-acetamido-4-amino-5-oxo-6-sulfoheptanoic acid?
The canonical SMILES for 7-acetamido-4-amino-5-oxo-6-sulfoheptanoic acid is CC(=O)NCC(C(=O)C(N)CCC(=O)O)S(=O)(=O)O.
What is the InChIKey of 7-acetamido-4-amino-5-oxo-6-sulfoheptanoic acid?
The InChIKey is ZFSQPVDWRJPZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O7S/c1-5(12)11-4-7(19(16,17)18)9(15)6(10)2-3-8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,16,17,18).
What are the key properties of 7-acetamido-4-amino-5-oxo-6-sulfoheptanoic acid?
7-acetamido-4-amino-5-oxo-6-sulfoheptanoic acid has a molecular weight of 296.30 g/mol, XLogP of -1.86, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetamido-4-amino-5-oxo-6-sulfoheptanoic acid is sourced from PubChem (CID 88708593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).