2-[1-[(3-carboxy-3-sulfopropanoyl)amino]octadecan-2-yl]-2-methylpropanedioic acid

C26H47NO10S — CID 87435712

IUPAC2-[1-[(3-carboxy-3-sulfopropanoyl)amino]octadecan-2-yl]-2-methylpropanedioic acid
SMILESCCCCCCCCCCCCCCCCC(CNC(=O)CC(C(=O)O)S(=O)(=O)O)C(C)(C(=O)O)C(=O)O
InChIInChI=1S/C26H47NO10S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26(2,24(31)32)25(33)34)19-27-22(28)18-21(23(29)30)38(35,36)37/h20-21H,3-19H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36,37)
InChIKeyPZVNPGMEDMIWNL-UHFFFAOYSA-N
MW565.73 g/mol
LogP4.50
Rot. Bonds24

About 2-[1-[(3-carboxy-3-sulfopropanoyl)amino]octadecan-2-yl]-2-methylpropanedioic acid

2-[1-[(3-carboxy-3-sulfopropanoyl)amino]octadecan-2-yl]-2-methylpropanedioic acid (PubChem CID 87435712) has the molecular formula C26H47NO10S and a molecular weight of 565.73 g/mol. Its IUPAC name is 2-[1-[(3-carboxy-3-sulfopropanoyl)amino]octadecan-2-yl]-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-[1-[(3-carboxy-3-sulfopropanoyl)amino]octadecan-2-yl]-2-methylpropanedioic acid
PubChem CID87435712
Molecular FormulaC26H47NO10S
Molecular Weight565.73 g/mol
Exact Mass565.29
IUPAC Name2-[1-[(3-carboxy-3-sulfopropanoyl)amino]octadecan-2-yl]-2-methylpropanedioic acid
SMILESCCCCCCCCCCCCCCCCC(CNC(=O)CC(C(=O)O)S(=O)(=O)O)C(C)(C(=O)O)C(=O)O
InChIInChI=1S/C26H47NO10S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26(2,24(31)32)25(33)34)19-27-22(28)18-21(23(29)30)38(35,36)37/h20-21H,3-19H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36,37)
InChIKeyPZVNPGMEDMIWNL-UHFFFAOYSA-N
XLogP4.50
TPSA195.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.73
LogP ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid
CID 76971667
CID 170853916
CID 170853916
CID 170845356
CID 170845356
4-[3-(3-dodecoxytetradecoxy)propylamino]-4-oxo-2-sulfobutanoic acid
CID 154325849
N-octyloctan-1-amine;2-sulfobutanedioic acid
CID 87358391
2-sulfohexanoic acid
CID 71380963
calcium;bis(octane);2-sulfobutanedioic acid
CID 87143470
barium(2+);2-sulfobutanedioic acid;bis(tridecane)
CID 158468828
1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid
CID 162507978
dodecanamide;2-sulfobutanedioic acid
CID 22635291
CID 158700486
CID 158700486
2,3-didodecyl-2-sulfopentanedioic acid
CID 139794809

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-carboxy-3-sulfopropanoyl)amino]octadecan-2-yl]-2-methylpropanedioic acid?
The IUPAC name of 2-[1-[(3-carboxy-3-sulfopropanoyl)amino]octadecan-2-yl]-2-methylpropanedioic acid (CID 87435712) is 2-[1-[(3-carboxy-3-sulfopropanoyl)amino]octadecan-2-yl]-2-methylpropanedioic acid.
What is the SMILES notation for 2-[1-[(3-carboxy-3-sulfopropanoyl)amino]octadecan-2-yl]-2-methylpropanedioic acid?
The canonical SMILES for 2-[1-[(3-carboxy-3-sulfopropanoyl)amino]octadecan-2-yl]-2-methylpropanedioic acid is CCCCCCCCCCCCCCCCC(CNC(=O)CC(C(=O)O)S(=O)(=O)O)C(C)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[1-[(3-carboxy-3-sulfopropanoyl)amino]octadecan-2-yl]-2-methylpropanedioic acid?
The InChIKey is PZVNPGMEDMIWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO10S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26(2,24(31)32)25(33)34)19-27-22(28)18-21(23(29)30)38(35,36)37/h20-21H,3-19H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36,37).
What are the key properties of 2-[1-[(3-carboxy-3-sulfopropanoyl)amino]octadecan-2-yl]-2-methylpropanedioic acid?
2-[1-[(3-carboxy-3-sulfopropanoyl)amino]octadecan-2-yl]-2-methylpropanedioic acid has a molecular weight of 565.73 g/mol, XLogP of 4.50, 24 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-carboxy-3-sulfopropanoyl)amino]octadecan-2-yl]-2-methylpropanedioic acid is sourced from PubChem (CID 87435712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).