2-amino-2-octyl-3-sulfonylpentanedioic acid

C13H23NO6S — CID 22061878

IUPAC2-amino-2-octyl-3-sulfonylpentanedioic acid
SMILESCCCCCCCCC(N)(C(=O)O)C(CC(=O)O)=S(=O)=O
InChIInChI=1S/C13H23NO6S/c1-2-3-4-5-6-7-8-13(14,12(17)18)10(21(19)20)9-11(15)16/h2-9,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyRBVQJCAATCUVBM-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.05
Rot. Bonds11

About 2-amino-2-octyl-3-sulfonylpentanedioic acid

2-amino-2-octyl-3-sulfonylpentanedioic acid (PubChem CID 22061878) has the molecular formula C13H23NO6S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-amino-2-octyl-3-sulfonylpentanedioic acid.

Molecular Properties

Compound Name2-amino-2-octyl-3-sulfonylpentanedioic acid
PubChem CID22061878
Molecular FormulaC13H23NO6S
Molecular Weight321.40 g/mol
Exact Mass321.12
IUPAC Name2-amino-2-octyl-3-sulfonylpentanedioic acid
SMILESCCCCCCCCC(N)(C(=O)O)C(CC(=O)O)=S(=O)=O
InChIInChI=1S/C13H23NO6S/c1-2-3-4-5-6-7-8-13(14,12(17)18)10(21(19)20)9-11(15)16/h2-9,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyRBVQJCAATCUVBM-UHFFFAOYSA-N
XLogP1.05
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-octadecylicosanoic acid
CID 18935913
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CID 22044528
2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid
CID 174507484
(2R)-2-amino-2-dodecanoylpentanedioic acid
CID 140563960
2-decyl-2-methyltetradecanoic acid
CID 611890
2-decyl-2-methylicosanoic acid
CID 174997379
2-hexyl-2-methyldecanoic acid
CID 86051716
2-amino-2-[5-(aminomethyl)-2-hydroxybenzoyl]octanoic acid
CID 154371473
2,2-diethyltridecanoic acid
CID 138578067
2,2-diethylnonadecanoic acid
CID 139750929
methyl hydrogen carbonate;9-octylheptadecan-9-amine
CID 173070784
4,4-diaminododecanoic acid
CID 175505088

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-octyl-3-sulfonylpentanedioic acid?
The IUPAC name of 2-amino-2-octyl-3-sulfonylpentanedioic acid (CID 22061878) is 2-amino-2-octyl-3-sulfonylpentanedioic acid.
What is the SMILES notation for 2-amino-2-octyl-3-sulfonylpentanedioic acid?
The canonical SMILES for 2-amino-2-octyl-3-sulfonylpentanedioic acid is CCCCCCCCC(N)(C(=O)O)C(CC(=O)O)=S(=O)=O.
What is the InChIKey of 2-amino-2-octyl-3-sulfonylpentanedioic acid?
The InChIKey is RBVQJCAATCUVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6S/c1-2-3-4-5-6-7-8-13(14,12(17)18)10(21(19)20)9-11(15)16/h2-9,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-amino-2-octyl-3-sulfonylpentanedioic acid?
2-amino-2-octyl-3-sulfonylpentanedioic acid has a molecular weight of 321.40 g/mol, XLogP of 1.05, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-octyl-3-sulfonylpentanedioic acid is sourced from PubChem (CID 22061878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).