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

C19H35NO7S — CID 101380653

IUPAC(2S)-2-[[2-[2-(11-sulfanylundecoxy)ethoxy]acetyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)COCCOCCCCCCCCCCCS)C(=O)O
InChIInChI=1S/C19H35NO7S/c21-17(20-16(19(24)25)14-18(22)23)15-27-12-11-26-10-8-6-4-2-1-3-5-7-9-13-28/h16,28H,1-15H2,(H,20,21)(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyKANVDQSQOOSURC-INIZCTEOSA-N
MW421.56 g/mol
LogP2.50
Rot. Bonds20

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

(2S)-2-[[2-[2-(11-sulfanylundecoxy)ethoxy]acetyl]amino]butanedioic acid (PubChem CID 101380653) has the molecular formula C19H35NO7S and a molecular weight of 421.56 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(11-sulfanylundecoxy)ethoxy]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(11-sulfanylundecoxy)ethoxy]acetyl]amino]butanedioic acid
PubChem CID101380653
Molecular FormulaC19H35NO7S
Molecular Weight421.56 g/mol
Exact Mass421.21
IUPAC Name(2S)-2-[[2-[2-(11-sulfanylundecoxy)ethoxy]acetyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)COCCOCCCCCCCCCCCS)C(=O)O
InChIInChI=1S/C19H35NO7S/c21-17(20-16(19(24)25)14-18(22)23)15-27-12-11-26-10-8-6-4-2-1-3-5-7-9-13-28/h16,28H,1-15H2,(H,20,21)(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyKANVDQSQOOSURC-INIZCTEOSA-N
XLogP2.50
TPSA122.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(11-sulfanylundecoxy)ethoxy]acetyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-[2-(11-sulfanylundecoxy)ethoxy]acetyl]amino]butanedioic acid (CID 101380653) is (2S)-2-[[2-[2-(11-sulfanylundecoxy)ethoxy]acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[2-(11-sulfanylundecoxy)ethoxy]acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-[2-(11-sulfanylundecoxy)ethoxy]acetyl]amino]butanedioic acid is O=C(O)C[C@H](NC(=O)COCCOCCCCCCCCCCCS)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[2-(11-sulfanylundecoxy)ethoxy]acetyl]amino]butanedioic acid?
The InChIKey is KANVDQSQOOSURC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H35NO7S/c21-17(20-16(19(24)25)14-18(22)23)15-27-12-11-26-10-8-6-4-2-1-3-5-7-9-13-28/h16,28H,1-15H2,(H,20,21)(H,22,23)(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-(11-sulfanylundecoxy)ethoxy]acetyl]amino]butanedioic acid?
(2S)-2-[[2-[2-(11-sulfanylundecoxy)ethoxy]acetyl]amino]butanedioic acid has a molecular weight of 421.56 g/mol, XLogP of 2.50, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(11-sulfanylundecoxy)ethoxy]acetyl]amino]butanedioic acid is sourced from PubChem (CID 101380653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).