2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid

C44H82N2O10S4 — CID 165376598

IUPAC2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCSSCCOC(=O)CCN(CCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)CCC(=O)OCCSSCCCCCCCCCCCC
InChIInChI=1S/C44H82N2O10S4/c1-3-5-7-9-11-13-15-17-19-23-33-57-59-35-31-55-42(51)26-29-45(28-22-21-25-39(44(53)54)46(37-40(47)48)38-41(49)50)30-27-43(52)56-32-36-60-58-34-24-20-18-16-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H,47,48)(H,49,50)(H,53,54)
InChIKeyHMJFOFOPSUQCGC-UHFFFAOYSA-N
MW927.41 g/mol
LogP10.85
Rot. Bonds47

About 2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid

2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid (PubChem CID 165376598) has the molecular formula C44H82N2O10S4 and a molecular weight of 927.41 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid
PubChem CID165376598
Molecular FormulaC44H82N2O10S4
Molecular Weight927.41 g/mol
Exact Mass926.49
IUPAC Name2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCSSCCOC(=O)CCN(CCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)CCC(=O)OCCSSCCCCCCCCCCCC
InChIInChI=1S/C44H82N2O10S4/c1-3-5-7-9-11-13-15-17-19-23-33-57-59-35-31-55-42(51)26-29-45(28-22-21-25-39(44(53)54)46(37-40(47)48)38-41(49)50)30-27-43(52)56-32-36-60-58-34-24-20-18-16-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H,47,48)(H,49,50)(H,53,54)
InChIKeyHMJFOFOPSUQCGC-UHFFFAOYSA-N
XLogP10.85
TPSA170.98 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds47
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.41
LogP ≤ 510.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis(2-hydroxyhexadecyl)amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis[3-oxo-3-(2-tetradecoxyethoxy)propyl]amino]hexanoic acid
CID 167569619
2-(octyldisulfanyl)ethyl 3-[3-[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-(3-hydroxypropyl)amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 174253102
2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 169182869
2-(octyldisulfanyl)ethyl 3-[2-[2-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 164608509
2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 169182870
2-[2-[2-(didecylamino)acetyl]oxyethyldisulfanyl]ethyl 8-[dodecyl(2-hydroxyethyl)amino]octanoate
CID 171586205
3-pentyloctyl 9-[4-[3-[bis[9-oxo-9-(3-pentyloctoxy)nonyl]amino]propyldisulfanyl]butyl-(3-hydroxypropyl)amino]nonanoate
CID 178033314
2-[3-[[3-[2-(decyldisulfanyl)ethoxy]-3-oxopropyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 3-butylundecanoate
CID 171658866
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate
CID 176758949
8,12-bis[bis(3-dodecoxy-3-oxopropyl)amino]-2,5-bis[4-[bis(3-dodecoxy-3-oxopropyl)amino]butyl]-4,7-dioxododecanoic acid
CID 158528330
2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid
CID 175431061

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid (CID 165376598) is 2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid is CCCCCCCCCCCCSSCCOC(=O)CCN(CCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)CCC(=O)OCCSSCCCCCCCCCCCC.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid?
The InChIKey is HMJFOFOPSUQCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82N2O10S4/c1-3-5-7-9-11-13-15-17-19-23-33-57-59-35-31-55-42(51)26-29-45(28-22-21-25-39(44(53)54)46(37-40(47)48)38-41(49)50)30-27-43(52)56-32-36-60-58-34-24-20-18-16-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H,47,48)(H,49,50)(H,53,54).
What are the key properties of 2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid?
2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid has a molecular weight of 927.41 g/mol, XLogP of 10.85, 47 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid is sourced from PubChem (CID 165376598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).