methyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate

C11H21NO2S — CID 103268348

IUPACmethyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate
SMILESCCC(CSC)NC/C=C(/C)C(=O)OC
InChIInChI=1S/C11H21NO2S/c1-5-10(8-15-4)12-7-6-9(2)11(13)14-3/h6,10,12H,5,7-8H2,1-4H3/b9-6-
InChIKeyMFXDPLMWZNSPKC-TWGQIWQCSA-N
MW231.36 g/mol
LogP1.84
Rot. Bonds7

About methyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate

methyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate (PubChem CID 103268348) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is methyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate
PubChem CID103268348
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Namemethyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate
SMILESCCC(CSC)NC/C=C(/C)C(=O)OC
InChIInChI=1S/C11H21NO2S/c1-5-10(8-15-4)12-7-6-9(2)11(13)14-3/h6,10,12H,5,7-8H2,1-4H3/b9-6-
InChIKeyMFXDPLMWZNSPKC-TWGQIWQCSA-N
XLogP1.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate
CID 104577680
methyl (Z)-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbut-2-enoate
CID 106190984
methyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate
CID 106162226
(Z)-4-(1-methoxybutan-2-ylamino)-2-methylbut-2-enoic acid
CID 103253451
methyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate
CID 103265827
methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate
CID 103247233
(Z)-4-(hex-5-yn-3-ylamino)-2-methylbut-2-enoic acid
CID 103264552
methyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate
CID 103251180
methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate
CID 103245112
methyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate
CID 103260025
methyl (E)-2-methylhex-2-enoate
CID 5364816
methyl 4-(tert-butylamino)-2-methylbut-2-enoate
CID 103728179

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate?
The IUPAC name of methyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate (CID 103268348) is methyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate?
The canonical SMILES for methyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate is CCC(CSC)NC/C=C(/C)C(=O)OC.
What is the InChIKey of methyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate?
The InChIKey is MFXDPLMWZNSPKC-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-5-10(8-15-4)12-7-6-9(2)11(13)14-3/h6,10,12H,5,7-8H2,1-4H3/b9-6-.
What are the key properties of methyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate?
methyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate has a molecular weight of 231.36 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate is sourced from PubChem (CID 103268348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).