2-[bis[2-(3-sulfanylbutanoyloxy)ethyl]amino]ethyl 3-sulfanylbutanoate

C18H33NO6S3 — CID 137491943

IUPAC2-[bis[2-(3-sulfanylbutanoyloxy)ethyl]amino]ethyl 3-sulfanylbutanoate
SMILESCC(S)CC(=O)OCCN(CCOC(=O)CC(C)S)CCOC(=O)CC(C)S
InChIInChI=1S/C18H33NO6S3/c1-13(26)10-16(20)23-7-4-19(5-8-24-17(21)11-14(2)27)6-9-25-18(22)12-15(3)28/h13-15,26-28H,4-12H2,1-3H3
InChIKeyWDOFFFUSVISWDR-UHFFFAOYSA-N
MW455.66 g/mol
LogP2.04
Rot. Bonds15

About 2-[bis[2-(3-sulfanylbutanoyloxy)ethyl]amino]ethyl 3-sulfanylbutanoate

2-[bis[2-(3-sulfanylbutanoyloxy)ethyl]amino]ethyl 3-sulfanylbutanoate (PubChem CID 137491943) has the molecular formula C18H33NO6S3 and a molecular weight of 455.66 g/mol. Its IUPAC name is 2-[bis[2-(3-sulfanylbutanoyloxy)ethyl]amino]ethyl 3-sulfanylbutanoate.

Molecular Properties

Compound Name2-[bis[2-(3-sulfanylbutanoyloxy)ethyl]amino]ethyl 3-sulfanylbutanoate
PubChem CID137491943
Molecular FormulaC18H33NO6S3
Molecular Weight455.66 g/mol
Exact Mass455.15
IUPAC Name2-[bis[2-(3-sulfanylbutanoyloxy)ethyl]amino]ethyl 3-sulfanylbutanoate
SMILESCC(S)CC(=O)OCCN(CCOC(=O)CC(C)S)CCOC(=O)CC(C)S
InChIInChI=1S/C18H33NO6S3/c1-13(26)10-16(20)23-7-4-19(5-8-24-17(21)11-14(2)27)6-9-25-18(22)12-15(3)28/h13-15,26-28H,4-12H2,1-3H3
InChIKeyWDOFFFUSVISWDR-UHFFFAOYSA-N
XLogP2.04
TPSA82.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.66
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-butanoyloxyethyl-[2-(3-methylbutanoyloxy)ethyl]amino]ethyl 3-methylbutanoate
CID 146564672
2-(3-sulfanylbutanoyloxy)ethylsulfanylformic acid
CID 172730193
2-[bis[2-(2-bromoacetyl)oxyethyl]amino]ethyl 2-bromoacetate
CID 163978517
3,3-bis(3-sulfanylbutanoyloxymethyl)pentyl 3-sulfanylbutanoate
CID 177386696
2-[2-(2-methylpropanoyloxy)ethyl-(2-propanoyloxyethyl)amino]ethyl 2-methylbutanoate
CID 170746275
4-[2-(diethylamino)ethoxy]-2-hydroxy-4-oxobutanoic acid
CID 87383498
2-[bis[2-(4,4-dimethyl-3-oxopentanoyl)oxyethyl]amino]ethyl 4,4-dimethyl-3-oxopentanoate
CID 19771509
3-(dimethylamino)propyl 3-methylbutanoate
CID 58070061
4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid
CID 59383186
azane;4-[2-(diethylamino)ethoxy]-2-hydroxy-4-oxobutanoic acid
CID 87383497
2-[bis(2-hydroxyethyl)amino]ethyl 2-bromopropanoate
CID 162508602
2-[2-methylidene-4,6-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
CID 143515992

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-(3-sulfanylbutanoyloxy)ethyl]amino]ethyl 3-sulfanylbutanoate?
The IUPAC name of 2-[bis[2-(3-sulfanylbutanoyloxy)ethyl]amino]ethyl 3-sulfanylbutanoate (CID 137491943) is 2-[bis[2-(3-sulfanylbutanoyloxy)ethyl]amino]ethyl 3-sulfanylbutanoate.
What is the SMILES notation for 2-[bis[2-(3-sulfanylbutanoyloxy)ethyl]amino]ethyl 3-sulfanylbutanoate?
The canonical SMILES for 2-[bis[2-(3-sulfanylbutanoyloxy)ethyl]amino]ethyl 3-sulfanylbutanoate is CC(S)CC(=O)OCCN(CCOC(=O)CC(C)S)CCOC(=O)CC(C)S.
What is the InChIKey of 2-[bis[2-(3-sulfanylbutanoyloxy)ethyl]amino]ethyl 3-sulfanylbutanoate?
The InChIKey is WDOFFFUSVISWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO6S3/c1-13(26)10-16(20)23-7-4-19(5-8-24-17(21)11-14(2)27)6-9-25-18(22)12-15(3)28/h13-15,26-28H,4-12H2,1-3H3.
What are the key properties of 2-[bis[2-(3-sulfanylbutanoyloxy)ethyl]amino]ethyl 3-sulfanylbutanoate?
2-[bis[2-(3-sulfanylbutanoyloxy)ethyl]amino]ethyl 3-sulfanylbutanoate has a molecular weight of 455.66 g/mol, XLogP of 2.04, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-(3-sulfanylbutanoyloxy)ethyl]amino]ethyl 3-sulfanylbutanoate is sourced from PubChem (CID 137491943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).