ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate

C9H17NO3S — CID 63960113

IUPACethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC(C)CSC
InChIInChI=1S/C9H17NO3S/c1-4-13-9(12)8(11)10-5-7(2)6-14-3/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyDUTYHRIVTVYPBE-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.66
Rot. Bonds5

About ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate

ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate (PubChem CID 63960113) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate
PubChem CID63960113
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Nameethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC(C)CSC
InChIInChI=1S/C9H17NO3S/c1-4-13-9(12)8(11)10-5-7(2)6-14-3/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyDUTYHRIVTVYPBE-UHFFFAOYSA-N
XLogP0.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate
CID 112617288
ethyl 2-(2-methylpropylamino)-2-oxoacetate
CID 4143950
propan-2-yl N-(2-methyl-3-methylsulfanylpropyl)carbamate
CID 116656155
ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]propanoate
CID 63964742
ethyl 2-[2-(diethylamino)propylamino]-2-oxoacetate
CID 112502188
ethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate
CID 116538089
N-(cyanomethyl)-N'-(2-methyl-3-methylsulfanylpropyl)oxamide
CID 63959995
ethyl 2-[[(2S)-3-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 124927682
ethyl 2-oxo-2-(propan-2-ylamino)acetate
CID 5001766
(2R)-2-amino-3-methyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide
CID 79013022
1-(2-methyl-3-methylsulfanylpropyl)-3-propylurea
CID 115624328
2-amino-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide
CID 79811579

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate (CID 63960113) is ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate is CCOC(=O)C(=O)NCC(C)CSC.
What is the InChIKey of ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate?
The InChIKey is DUTYHRIVTVYPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-4-13-9(12)8(11)10-5-7(2)6-14-3/h7H,4-6H2,1-3H3,(H,10,11).
What are the key properties of ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate?
ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate has a molecular weight of 219.31 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate is sourced from PubChem (CID 63960113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).