tert-butyl 2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetate;2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetic acid

C26H50N2O4S2 — CID 159848608

IUPACtert-butyl 2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetate;2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetic acid
SMILESCC(C)(C)OC(=O)CC1(CNCCS)CCCCC1.O=C(O)CC1(CNCCS)CCCCC1
InChIInChI=1S/C15H29NO2S.C11H21NO2S/c1-14(2,3)18-13(17)11-15(12-16-9-10-19)7-5-4-6-8-15;13-10(14)8-11(9-12-6-7-15)4-2-1-3-5-11/h16,19H,4-12H2,1-3H3;12,15H,1-9H2,(H,13,14)
InChIKeyNPQDBNZGONBIPZ-UHFFFAOYSA-N
MW518.83 g/mol
LogP5.12
Rot. Bonds12

About tert-butyl 2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetate;2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetic acid

tert-butyl 2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetate;2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetic acid (PubChem CID 159848608) has the molecular formula C26H50N2O4S2 and a molecular weight of 518.83 g/mol. Its IUPAC name is tert-butyl 2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetate;2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Nametert-butyl 2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetate;2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetic acid
PubChem CID159848608
Molecular FormulaC26H50N2O4S2
Molecular Weight518.83 g/mol
Exact Mass518.32
IUPAC Nametert-butyl 2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetate;2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetic acid
SMILESCC(C)(C)OC(=O)CC1(CNCCS)CCCCC1.O=C(O)CC1(CNCCS)CCCCC1
InChIInChI=1S/C15H29NO2S.C11H21NO2S/c1-14(2,3)18-13(17)11-15(12-16-9-10-19)7-5-4-6-8-15;13-10(14)8-11(9-12-6-7-15)4-2-1-3-5-11/h16,19H,4-12H2,1-3H3;12,15H,1-9H2,(H,13,14)
InChIKeyNPQDBNZGONBIPZ-UHFFFAOYSA-N
XLogP5.12
TPSA87.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.83
LogP ≤ 55.12
H-Bond Donors ≤ 55
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 tert-butyl 2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetate;2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetic acid?
The IUPAC name of tert-butyl 2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetate;2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetic acid (CID 159848608) is tert-butyl 2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetate;2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetic acid.
What is the SMILES notation for tert-butyl 2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetate;2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetic acid?
The canonical SMILES for tert-butyl 2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetate;2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetic acid is CC(C)(C)OC(=O)CC1(CNCCS)CCCCC1.O=C(O)CC1(CNCCS)CCCCC1.
What is the InChIKey of tert-butyl 2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetate;2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetic acid?
The InChIKey is NPQDBNZGONBIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2S.C11H21NO2S/c1-14(2,3)18-13(17)11-15(12-16-9-10-19)7-5-4-6-8-15;13-10(14)8-11(9-12-6-7-15)4-2-1-3-5-11/h16,19H,4-12H2,1-3H3;12,15H,1-9H2,(H,13,14).
What are the key properties of tert-butyl 2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetate;2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetic acid?
tert-butyl 2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetate;2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetic acid has a molecular weight of 518.83 g/mol, XLogP of 5.12, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetate;2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 159848608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).