2-ethyl-4-[methyl(4-methylsulfanylbutan-2-yl)amino]but-2-enoic acid

C12H23NO2S — CID 104876560

IUPAC2-ethyl-4-[methyl(4-methylsulfanylbutan-2-yl)amino]but-2-enoic acid
SMILESCCC(=CCN(C)C(C)CCSC)C(=O)O
InChIInChI=1S/C12H23NO2S/c1-5-11(12(14)15)6-8-13(3)10(2)7-9-16-4/h6,10H,5,7-9H2,1-4H3,(H,14,15)
InChIKeyWUTCXQZARPUEER-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.48
Rot. Bonds8

About 2-ethyl-4-[methyl(4-methylsulfanylbutan-2-yl)amino]but-2-enoic acid

2-ethyl-4-[methyl(4-methylsulfanylbutan-2-yl)amino]but-2-enoic acid (PubChem CID 104876560) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-ethyl-4-[methyl(4-methylsulfanylbutan-2-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[methyl(4-methylsulfanylbutan-2-yl)amino]but-2-enoic acid
PubChem CID104876560
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-ethyl-4-[methyl(4-methylsulfanylbutan-2-yl)amino]but-2-enoic acid
SMILESCCC(=CCN(C)C(C)CCSC)C(=O)O
InChIInChI=1S/C12H23NO2S/c1-5-11(12(14)15)6-8-13(3)10(2)7-9-16-4/h6,10H,5,7-9H2,1-4H3,(H,14,15)
InChIKeyWUTCXQZARPUEER-UHFFFAOYSA-N
XLogP2.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid
CID 77100757
2-ethyl-4-[methyl(2-methylbutan-2-yl)amino]but-2-enoic acid
CID 77101675
2-methyl-1-[methyl(4-methylsulfanylbutan-2-yl)amino]propan-2-ol
CID 115773348
2-ethyl-4-[ethyl(2-ethylbutyl)amino]but-2-enoic acid
CID 77101424
N-methyl-N-(4-methylsulfanylbutan-2-yl)-2-sulfanylpropanamide
CID 107036026
(2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid
CID 22811822
2-[methyl(4-methylsulfanylbutan-2-yl)amino]-1-(3-methylpiperidin-1-yl)ethanone
CID 71911978
propan-2-yl N-methyl-N-(4-methylsulfanylbutan-2-yl)carbamate
CID 116658052
2-ethyl-4-propan-2-yloxybut-2-enoic acid
CID 77100581
methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate
CID 103265850
5-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)pentanamide
CID 107910661
4-[bis(cyclopropylmethyl)amino]-2-ethylbut-2-enoic acid
CID 77102125

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[methyl(4-methylsulfanylbutan-2-yl)amino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[methyl(4-methylsulfanylbutan-2-yl)amino]but-2-enoic acid (CID 104876560) is 2-ethyl-4-[methyl(4-methylsulfanylbutan-2-yl)amino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[methyl(4-methylsulfanylbutan-2-yl)amino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[methyl(4-methylsulfanylbutan-2-yl)amino]but-2-enoic acid is CCC(=CCN(C)C(C)CCSC)C(=O)O.
What is the InChIKey of 2-ethyl-4-[methyl(4-methylsulfanylbutan-2-yl)amino]but-2-enoic acid?
The InChIKey is WUTCXQZARPUEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-5-11(12(14)15)6-8-13(3)10(2)7-9-16-4/h6,10H,5,7-9H2,1-4H3,(H,14,15).
What are the key properties of 2-ethyl-4-[methyl(4-methylsulfanylbutan-2-yl)amino]but-2-enoic acid?
2-ethyl-4-[methyl(4-methylsulfanylbutan-2-yl)amino]but-2-enoic acid has a molecular weight of 245.39 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[methyl(4-methylsulfanylbutan-2-yl)amino]but-2-enoic acid is sourced from PubChem (CID 104876560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).