3-(1,3-benzothiazol-2-ylsulfanyl)-4-[3-(2-hexyldecoxy)propylamino]-4-oxobutanoic acid

C30H48N2O4S2 — CID 59731212

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-4-[3-(2-hexyldecoxy)propylamino]-4-oxobutanoic acid
SMILESCCCCCCCCC(CCCCCC)COCCCNC(=O)C(CC(=O)O)Sc1nc2ccccc2s1
InChIInChI=1S/C30H48N2O4S2/c1-3-5-7-9-10-12-17-24(16-11-8-6-4-2)23-36-21-15-20-31-29(35)27(22-28(33)34)38-30-32-25-18-13-14-19-26(25)37-30/h13-14,18-19,24,27H,3-12,15-17,20-23H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyZBSBTIHOERQBDG-UHFFFAOYSA-N
MW564.86 g/mol
LogP8.09
Rot. Bonds23

About 3-(1,3-benzothiazol-2-ylsulfanyl)-4-[3-(2-hexyldecoxy)propylamino]-4-oxobutanoic acid

3-(1,3-benzothiazol-2-ylsulfanyl)-4-[3-(2-hexyldecoxy)propylamino]-4-oxobutanoic acid (PubChem CID 59731212) has the molecular formula C30H48N2O4S2 and a molecular weight of 564.86 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-4-[3-(2-hexyldecoxy)propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-4-[3-(2-hexyldecoxy)propylamino]-4-oxobutanoic acid
PubChem CID59731212
Molecular FormulaC30H48N2O4S2
Molecular Weight564.86 g/mol
Exact Mass564.31
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-4-[3-(2-hexyldecoxy)propylamino]-4-oxobutanoic acid
SMILESCCCCCCCCC(CCCCCC)COCCCNC(=O)C(CC(=O)O)Sc1nc2ccccc2s1
InChIInChI=1S/C30H48N2O4S2/c1-3-5-7-9-10-12-17-24(16-11-8-6-4-2)23-36-21-15-20-31-29(35)27(22-28(33)34)38-30-32-25-18-13-14-19-26(25)37-30/h13-14,18-19,24,27H,3-12,15-17,20-23H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyZBSBTIHOERQBDG-UHFFFAOYSA-N
XLogP8.09
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.86
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
2-N,6-N-bis[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide
CID 46200144
S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate
CID 71368626
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate
CID 89263862
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic acid
CID 70410975
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
CID 174976194
2-N-[3-(2-methyldodecoxy)propyl]-6-N-[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide
CID 59523006
2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid
CID 19427533
sodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate
CID 101138311
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-4-[3-(2-hexyldecoxy)propylamino]-4-oxobutanoic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-4-[3-(2-hexyldecoxy)propylamino]-4-oxobutanoic acid (CID 59731212) is 3-(1,3-benzothiazol-2-ylsulfanyl)-4-[3-(2-hexyldecoxy)propylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-4-[3-(2-hexyldecoxy)propylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-4-[3-(2-hexyldecoxy)propylamino]-4-oxobutanoic acid is CCCCCCCCC(CCCCCC)COCCCNC(=O)C(CC(=O)O)Sc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-4-[3-(2-hexyldecoxy)propylamino]-4-oxobutanoic acid?
The InChIKey is ZBSBTIHOERQBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O4S2/c1-3-5-7-9-10-12-17-24(16-11-8-6-4-2)23-36-21-15-20-31-29(35)27(22-28(33)34)38-30-32-25-18-13-14-19-26(25)37-30/h13-14,18-19,24,27H,3-12,15-17,20-23H2,1-2H3,(H,31,35)(H,33,34).
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-4-[3-(2-hexyldecoxy)propylamino]-4-oxobutanoic acid?
3-(1,3-benzothiazol-2-ylsulfanyl)-4-[3-(2-hexyldecoxy)propylamino]-4-oxobutanoic acid has a molecular weight of 564.86 g/mol, XLogP of 8.09, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-4-[3-(2-hexyldecoxy)propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 59731212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).