dimethyl 2-(sulfanylamino)pentanedioate

C7H13NO4S — CID 143531965

IUPACdimethyl 2-(sulfanylamino)pentanedioate
SMILESCOC(=O)CCC(NS)C(=O)OC
InChIInChI=1S/C7H13NO4S/c1-11-6(9)4-3-5(8-13)7(10)12-2/h5,8,13H,3-4H2,1-2H3
InChIKeyKOEUTMKOJBIYFW-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.08
Rot. Bonds5

About dimethyl 2-(sulfanylamino)pentanedioate

dimethyl 2-(sulfanylamino)pentanedioate (PubChem CID 143531965) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is dimethyl 2-(sulfanylamino)pentanedioate.

Molecular Properties

Compound Namedimethyl 2-(sulfanylamino)pentanedioate
PubChem CID143531965
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Namedimethyl 2-(sulfanylamino)pentanedioate
SMILESCOC(=O)CCC(NS)C(=O)OC
InChIInChI=1S/C7H13NO4S/c1-11-6(9)4-3-5(8-13)7(10)12-2/h5,8,13H,3-4H2,1-2H3
InChIKeyKOEUTMKOJBIYFW-UHFFFAOYSA-N
XLogP-0.08
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
dimethyl 2-(4-oxopentanoylamino)pentanedioate
CID 54470181
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium
CID 6994978
dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate
CID 59384171
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
[(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride
CID 10570288
dimethyl 2-hydroxyhexanedioate
CID 13448463
dimethyl 4-methylheptanedioate
CID 521222
methyl 4-amino-4-bromobutanoate
CID 175158187
(2S)-5-methoxy-2-(methylamino)-5-oxopentanoic acid;hydrochloride
CID 122173679
dimethyl 2-(2-aminoanilino)pentanedioate
CID 10061442

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(sulfanylamino)pentanedioate?
The IUPAC name of dimethyl 2-(sulfanylamino)pentanedioate (CID 143531965) is dimethyl 2-(sulfanylamino)pentanedioate.
What is the SMILES notation for dimethyl 2-(sulfanylamino)pentanedioate?
The canonical SMILES for dimethyl 2-(sulfanylamino)pentanedioate is COC(=O)CCC(NS)C(=O)OC.
What is the InChIKey of dimethyl 2-(sulfanylamino)pentanedioate?
The InChIKey is KOEUTMKOJBIYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-11-6(9)4-3-5(8-13)7(10)12-2/h5,8,13H,3-4H2,1-2H3.
What are the key properties of dimethyl 2-(sulfanylamino)pentanedioate?
dimethyl 2-(sulfanylamino)pentanedioate has a molecular weight of 207.25 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(sulfanylamino)pentanedioate is sourced from PubChem (CID 143531965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).