1-amino-4-oxohenicosane-2-sulfonic acid

C21H43NO4S — CID 18681316

IUPAC1-amino-4-oxohenicosane-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)CC(CN)S(=O)(=O)O
InChIInChI=1S/C21H43NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)18-21(19-22)27(24,25)26/h21H,2-19,22H2,1H3,(H,24,25,26)
InChIKeyAKYGKIDVIHQMRO-UHFFFAOYSA-N
MW405.65 g/mol
LogP5.42
Rot. Bonds20

About 1-amino-4-oxohenicosane-2-sulfonic acid

1-amino-4-oxohenicosane-2-sulfonic acid (PubChem CID 18681316) has the molecular formula C21H43NO4S and a molecular weight of 405.65 g/mol. Its IUPAC name is 1-amino-4-oxohenicosane-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-oxohenicosane-2-sulfonic acid
PubChem CID18681316
Molecular FormulaC21H43NO4S
Molecular Weight405.65 g/mol
Exact Mass405.29
IUPAC Name1-amino-4-oxohenicosane-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)CC(CN)S(=O)(=O)O
InChIInChI=1S/C21H43NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)18-21(19-22)27(24,25)26/h21H,2-19,22H2,1H3,(H,24,25,26)
InChIKeyAKYGKIDVIHQMRO-UHFFFAOYSA-N
XLogP5.42
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.65
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-4-oxopentadecane-2-sulfonic acid
CID 87472700
1-hydroxy-3-oxononane-1-sulfonic acid
CID 11687549
1-aminopentadecane-2-sulfonic acid
CID 19067551
2-methylhexadecan-4-one
CID 63411798
(4R)-4-(aminomethyl)-2-methyldodecan-6-one
CID 126693960
(2S,3R)-2-amino-3-hydroxy-5-oxooctadecanoic acid
CID 174767583
2-hydroxyundecan-4-one
CID 57218315
pentacosane-7,19-dione
CID 139254510
pentacosan-7-one
CID 54551687
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-oxohenicosane-2-sulfonic acid?
The IUPAC name of 1-amino-4-oxohenicosane-2-sulfonic acid (CID 18681316) is 1-amino-4-oxohenicosane-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-oxohenicosane-2-sulfonic acid?
The canonical SMILES for 1-amino-4-oxohenicosane-2-sulfonic acid is CCCCCCCCCCCCCCCCCC(=O)CC(CN)S(=O)(=O)O.
What is the InChIKey of 1-amino-4-oxohenicosane-2-sulfonic acid?
The InChIKey is AKYGKIDVIHQMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)18-21(19-22)27(24,25)26/h21H,2-19,22H2,1H3,(H,24,25,26).
What are the key properties of 1-amino-4-oxohenicosane-2-sulfonic acid?
1-amino-4-oxohenicosane-2-sulfonic acid has a molecular weight of 405.65 g/mol, XLogP of 5.42, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-oxohenicosane-2-sulfonic acid is sourced from PubChem (CID 18681316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).