1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid

C20H40N2O5S — CID 151900782

IUPAC1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid
SMILESCCCCCCCCC(CCCCCCCC)(C(N)=O)C(C(N)=O)S(=O)(=O)O
InChIInChI=1S/C20H40N2O5S/c1-3-5-7-9-11-13-15-20(19(22)24,16-14-12-10-8-6-4-2)17(18(21)23)28(25,26)27/h17H,3-16H2,1-2H3,(H2,21,23)(H2,22,24)(H,25,26,27)
InChIKeySSSJHJCFGQHWAT-UHFFFAOYSA-N
MW420.62 g/mol
LogP3.70
Rot. Bonds18

About 1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid

1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid (PubChem CID 151900782) has the molecular formula C20H40N2O5S and a molecular weight of 420.62 g/mol. Its IUPAC name is 1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid
PubChem CID151900782
Molecular FormulaC20H40N2O5S
Molecular Weight420.62 g/mol
Exact Mass420.27
IUPAC Name1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid
SMILESCCCCCCCCC(CCCCCCCC)(C(N)=O)C(C(N)=O)S(=O)(=O)O
InChIInChI=1S/C20H40N2O5S/c1-3-5-7-9-11-13-15-20(19(22)24,16-14-12-10-8-6-4-2)17(18(21)23)28(25,26)27/h17H,3-16H2,1-2H3,(H2,21,23)(H2,22,24)(H,25,26,27)
InChIKeySSSJHJCFGQHWAT-UHFFFAOYSA-N
XLogP3.70
TPSA140.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 53.70
H-Bond Donors ≤ 53
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

2-hexyl-2-octyl-3-sulfobutanedioic acid
CID 88666278
CID 87087473
CID 87087473
dilithium;2,2-di(docosyl)-3-sulfobutanedioate
CID 139794779
2-butyl-2-nonyl-3-sulfobutanedioic acid
CID 88777214
azane;2,2-dihexyl-3-sulfobutanedioic acid
CID 173036583
dilithium;2,2-dihexadecyl-3-sulfobutanedioate
CID 139794854
dilithium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794815
azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid
CID 173238893
azane;2,2-didodecyl-3-sulfobutanedioic acid
CID 173238883
disodium;2,2-dihexyl-3-sulfobutanedioate
CID 87113414
disodium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794813
barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate
CID 157075336

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid?
The IUPAC name of 1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid (CID 151900782) is 1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid.
What is the SMILES notation for 1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid?
The canonical SMILES for 1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid is CCCCCCCCC(CCCCCCCC)(C(N)=O)C(C(N)=O)S(=O)(=O)O.
What is the InChIKey of 1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid?
The InChIKey is SSSJHJCFGQHWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O5S/c1-3-5-7-9-11-13-15-20(19(22)24,16-14-12-10-8-6-4-2)17(18(21)23)28(25,26)27/h17H,3-16H2,1-2H3,(H2,21,23)(H2,22,24)(H,25,26,27).
What are the key properties of 1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid?
1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid has a molecular weight of 420.62 g/mol, XLogP of 3.70, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid is sourced from PubChem (CID 151900782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).