methyl 2-[bis(3-oxo-4-sulfanylbutyl)amino]-4-methoxybutanoate

C14H25NO5S2 — CID 141444190

IUPACmethyl 2-[bis(3-oxo-4-sulfanylbutyl)amino]-4-methoxybutanoate
SMILESCOCCC(C(=O)OC)N(CCC(=O)CS)CCC(=O)CS
InChIInChI=1S/C14H25NO5S2/c1-19-8-5-13(14(18)20-2)15(6-3-11(16)9-21)7-4-12(17)10-22/h13,21-22H,3-10H2,1-2H3
InChIKeyKZUJERUOGRUHKA-UHFFFAOYSA-N
MW351.49 g/mol
LogP0.64
Rot. Bonds13

About methyl 2-[bis(3-oxo-4-sulfanylbutyl)amino]-4-methoxybutanoate

methyl 2-[bis(3-oxo-4-sulfanylbutyl)amino]-4-methoxybutanoate (PubChem CID 141444190) has the molecular formula C14H25NO5S2 and a molecular weight of 351.49 g/mol. Its IUPAC name is methyl 2-[bis(3-oxo-4-sulfanylbutyl)amino]-4-methoxybutanoate.

Molecular Properties

Compound Namemethyl 2-[bis(3-oxo-4-sulfanylbutyl)amino]-4-methoxybutanoate
PubChem CID141444190
Molecular FormulaC14H25NO5S2
Molecular Weight351.49 g/mol
Exact Mass351.12
IUPAC Namemethyl 2-[bis(3-oxo-4-sulfanylbutyl)amino]-4-methoxybutanoate
SMILESCOCCC(C(=O)OC)N(CCC(=O)CS)CCC(=O)CS
InChIInChI=1S/C14H25NO5S2/c1-19-8-5-13(14(18)20-2)15(6-3-11(16)9-21)7-4-12(17)10-22/h13,21-22H,3-10H2,1-2H3
InChIKeyKZUJERUOGRUHKA-UHFFFAOYSA-N
XLogP0.64
TPSA72.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[bis(2-methoxyethyl)amino]pentanoate
CID 10912289
2-(dipropylamino)-4-methoxybutanoic acid
CID 79694443
methyl 2-(dimethylamino)-3-methoxypropanoate
CID 59922480
ethyl 2-[2-methoxyethyl-(3-methoxy-3-oxopropyl)amino]butanoate
CID 113330797
methyl 2-[(3-methoxy-3-oxopropyl)-propylamino]butanoate
CID 18914281
methyl 2-[bis(3-sulfanylidenebutyl)amino]-4-oxobutanoate
CID 175837539
methyl 2-[acetyl(fluoro)amino]-3-sulfanylpropanoate
CID 88726103
methyl 2-(dimethylamino)butanoate
CID 14644900
1-(dimethylamino)-6-methoxyhexan-3-one
CID 114854223
methyl 2-(dimethylamino)-3-methoxypropanoate;methyl 3-(dimethylamino)-3-methoxypropanoate
CID 91112256
2-methylpropyl N-(7-methoxy-3-oxoheptyl)-N-methylcarbamate
CID 87723384
methyl 4-methoxy-2-(propan-2-ylamino)butanoate
CID 63038753

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis(3-oxo-4-sulfanylbutyl)amino]-4-methoxybutanoate?
The IUPAC name of methyl 2-[bis(3-oxo-4-sulfanylbutyl)amino]-4-methoxybutanoate (CID 141444190) is methyl 2-[bis(3-oxo-4-sulfanylbutyl)amino]-4-methoxybutanoate.
What is the SMILES notation for methyl 2-[bis(3-oxo-4-sulfanylbutyl)amino]-4-methoxybutanoate?
The canonical SMILES for methyl 2-[bis(3-oxo-4-sulfanylbutyl)amino]-4-methoxybutanoate is COCCC(C(=O)OC)N(CCC(=O)CS)CCC(=O)CS.
What is the InChIKey of methyl 2-[bis(3-oxo-4-sulfanylbutyl)amino]-4-methoxybutanoate?
The InChIKey is KZUJERUOGRUHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5S2/c1-19-8-5-13(14(18)20-2)15(6-3-11(16)9-21)7-4-12(17)10-22/h13,21-22H,3-10H2,1-2H3.
What are the key properties of methyl 2-[bis(3-oxo-4-sulfanylbutyl)amino]-4-methoxybutanoate?
methyl 2-[bis(3-oxo-4-sulfanylbutyl)amino]-4-methoxybutanoate has a molecular weight of 351.49 g/mol, XLogP of 0.64, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis(3-oxo-4-sulfanylbutyl)amino]-4-methoxybutanoate is sourced from PubChem (CID 141444190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).