2-(16-sulfohexadecylamino)acetic acid

C18H37NO5S — CID 22833417

IUPAC2-(16-sulfohexadecylamino)acetic acid
SMILESO=C(O)CNCCCCCCCCCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C18H37NO5S/c20-18(21)17-19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-25(22,23)24/h19H,1-17H2,(H,20,21)(H,22,23,24)
InChIKeyHRTRTXCJRNXIGX-UHFFFAOYSA-N
MW379.56 g/mol
LogP4.01
Rot. Bonds19

About 2-(16-sulfohexadecylamino)acetic acid

2-(16-sulfohexadecylamino)acetic acid (PubChem CID 22833417) has the molecular formula C18H37NO5S and a molecular weight of 379.56 g/mol. Its IUPAC name is 2-(16-sulfohexadecylamino)acetic acid.

Molecular Properties

Compound Name2-(16-sulfohexadecylamino)acetic acid
PubChem CID22833417
Molecular FormulaC18H37NO5S
Molecular Weight379.56 g/mol
Exact Mass379.24
IUPAC Name2-(16-sulfohexadecylamino)acetic acid
SMILESO=C(O)CNCCCCCCCCCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C18H37NO5S/c20-18(21)17-19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-25(22,23)24/h19H,1-17H2,(H,20,21)(H,22,23,24)
InChIKeyHRTRTXCJRNXIGX-UHFFFAOYSA-N
XLogP4.01
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.56
LogP ≤ 54.01
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'}

Analyze 2-(16-sulfohexadecylamino)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-hydroxyethylamino)pentane-1-sulfonic acid
CID 20545792
octane-1,8-disulfonic acid
CID 18172926
2-[4-(methanesulfonamido)butylamino]acetic acid
CID 169025259
2-(4-hydroxybutylamino)acetic acid
CID 22121765
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(tetradecylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]acetic acid
CID 175074033
4-(17-aminoheptadecylamino)butane-1-sulfonic acid
CID 21316228
pentane-1,5-disulfonic acid;hydrate
CID 133062445
sodium;2-(hexadecylamino)acetic acid;hydride
CID 174739572
2-[2-[2-(hexadecylamino)ethylamino]ethylamino]acetic acid
CID 10091506
strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800

Frequently Asked Questions

What is the IUPAC name of 2-(16-sulfohexadecylamino)acetic acid?
The IUPAC name of 2-(16-sulfohexadecylamino)acetic acid (CID 22833417) is 2-(16-sulfohexadecylamino)acetic acid.
What is the SMILES notation for 2-(16-sulfohexadecylamino)acetic acid?
The canonical SMILES for 2-(16-sulfohexadecylamino)acetic acid is O=C(O)CNCCCCCCCCCCCCCCCCS(=O)(=O)O.
What is the InChIKey of 2-(16-sulfohexadecylamino)acetic acid?
The InChIKey is HRTRTXCJRNXIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO5S/c20-18(21)17-19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-25(22,23)24/h19H,1-17H2,(H,20,21)(H,22,23,24).
What are the key properties of 2-(16-sulfohexadecylamino)acetic acid?
2-(16-sulfohexadecylamino)acetic acid has a molecular weight of 379.56 g/mol, XLogP of 4.01, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-sulfohexadecylamino)acetic acid is sourced from PubChem (CID 22833417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).