3-[(6-oxo-6-phenylmethoxyhexyl)sulfamoyl]propanoic acid

C16H23NO6S — CID 155596108

IUPAC3-[(6-oxo-6-phenylmethoxyhexyl)sulfamoyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)NCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO6S/c18-15(19)10-12-24(21,22)17-11-6-2-5-9-16(20)23-13-14-7-3-1-4-8-14/h1,3-4,7-8,17H,2,5-6,9-13H2,(H,18,19)
InChIKeyHNVLTMBDCOOGRK-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.68
Rot. Bonds12

About 3-[(6-oxo-6-phenylmethoxyhexyl)sulfamoyl]propanoic acid

3-[(6-oxo-6-phenylmethoxyhexyl)sulfamoyl]propanoic acid (PubChem CID 155596108) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is 3-[(6-oxo-6-phenylmethoxyhexyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(6-oxo-6-phenylmethoxyhexyl)sulfamoyl]propanoic acid
PubChem CID155596108
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Name3-[(6-oxo-6-phenylmethoxyhexyl)sulfamoyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)NCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO6S/c18-15(19)10-12-24(21,22)17-11-6-2-5-9-16(20)23-13-14-7-3-1-4-8-14/h1,3-4,7-8,17H,2,5-6,9-13H2,(H,18,19)
InChIKeyHNVLTMBDCOOGRK-UHFFFAOYSA-N
XLogP1.68
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
7-[2-(4-benzylphenyl)ethylsulfonylamino]heptanoic acid
CID 150577453
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822
benzyl 5-hydroxypentanoate
CID 19788674
1-O-benzyl 12-O-carbamoyl dodecanedioate
CID 159562701
benzyl 10-oxo-11-phenylundecanoate
CID 170190928
2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetic acid
CID 121350347
benzyl hexanoate;trifluoromethanesulfonic acid
CID 175173676
7-aminoheptanoic acid;benzyl octanoate
CID 160732749

Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-6-phenylmethoxyhexyl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[(6-oxo-6-phenylmethoxyhexyl)sulfamoyl]propanoic acid (CID 155596108) is 3-[(6-oxo-6-phenylmethoxyhexyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(6-oxo-6-phenylmethoxyhexyl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[(6-oxo-6-phenylmethoxyhexyl)sulfamoyl]propanoic acid is O=C(O)CCS(=O)(=O)NCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of 3-[(6-oxo-6-phenylmethoxyhexyl)sulfamoyl]propanoic acid?
The InChIKey is HNVLTMBDCOOGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S/c18-15(19)10-12-24(21,22)17-11-6-2-5-9-16(20)23-13-14-7-3-1-4-8-14/h1,3-4,7-8,17H,2,5-6,9-13H2,(H,18,19).
What are the key properties of 3-[(6-oxo-6-phenylmethoxyhexyl)sulfamoyl]propanoic acid?
3-[(6-oxo-6-phenylmethoxyhexyl)sulfamoyl]propanoic acid has a molecular weight of 357.43 g/mol, XLogP of 1.68, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxo-6-phenylmethoxyhexyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 155596108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).