(2S)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]butanedioic acid

C21H39NO8S — CID 101380654

IUPAC(2S)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)COCCOCCOCCCCCCCCCCCS)C(=O)O
InChIInChI=1S/C21H39NO8S/c23-19(22-18(21(26)27)16-20(24)25)17-30-14-13-29-12-11-28-10-8-6-4-2-1-3-5-7-9-15-31/h18,31H,1-17H2,(H,22,23)(H,24,25)(H,26,27)/t18-/m0/s1
InChIKeyRULRDMNUPMVCOB-SFHVURJKSA-N
MW465.61 g/mol
LogP2.52
Rot. Bonds23

About (2S)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]butanedioic acid

(2S)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]butanedioic acid (PubChem CID 101380654) has the molecular formula C21H39NO8S and a molecular weight of 465.61 g/mol. Its IUPAC name is (2S)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]butanedioic acid
PubChem CID101380654
Molecular FormulaC21H39NO8S
Molecular Weight465.61 g/mol
Exact Mass465.24
IUPAC Name(2S)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)COCCOCCOCCCCCCCCCCCS)C(=O)O
InChIInChI=1S/C21H39NO8S/c23-19(22-18(21(26)27)16-20(24)25)17-30-14-13-29-12-11-28-10-8-6-4-2-1-3-5-7-9-15-31/h18,31H,1-17H2,(H,22,23)(H,24,25)(H,26,27)/t18-/m0/s1
InChIKeyRULRDMNUPMVCOB-SFHVURJKSA-N
XLogP2.52
TPSA131.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.61
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]butanedioic acid (CID 101380654) is (2S)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]butanedioic acid is O=C(O)C[C@H](NC(=O)COCCOCCOCCCCCCCCCCCS)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]butanedioic acid?
The InChIKey is RULRDMNUPMVCOB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H39NO8S/c23-19(22-18(21(26)27)16-20(24)25)17-30-14-13-29-12-11-28-10-8-6-4-2-1-3-5-7-9-15-31/h18,31H,1-17H2,(H,22,23)(H,24,25)(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]butanedioic acid?
(2S)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]butanedioic acid has a molecular weight of 465.61 g/mol, XLogP of 2.52, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]butanedioic acid is sourced from PubChem (CID 101380654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).