3-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]but-2-enoic acid

C10H19NO2S — CID 103265343

IUPAC3-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]but-2-enoic acid
SMILESCSC(C)(C)CNCC(C)=CC(=O)O
InChIInChI=1S/C10H19NO2S/c1-8(5-9(12)13)6-11-7-10(2,3)14-4/h5,11H,6-7H2,1-4H3,(H,12,13)
InChIKeySRKQCRBLRZIBLS-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.75
Rot. Bonds6

About 3-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]but-2-enoic acid

3-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]but-2-enoic acid (PubChem CID 103265343) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 3-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]but-2-enoic acid
PubChem CID103265343
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name3-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]but-2-enoic acid
SMILESCSC(C)(C)CNCC(C)=CC(=O)O
InChIInChI=1S/C10H19NO2S/c1-8(5-9(12)13)6-11-7-10(2,3)14-4/h5,11H,6-7H2,1-4H3,(H,12,13)
InChIKeySRKQCRBLRZIBLS-UHFFFAOYSA-N
XLogP1.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid
CID 103256112
4-(tert-butylamino)-3-methylbut-2-enoic acid
CID 103235172
3-methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid
CID 103261394
(Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid
CID 103266314
4-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbut-2-enoic acid
CID 103267776
4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid
CID 103262424
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid
CID 107853982
(Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid
CID 106429888
4-[(1-methoxy-2-methylpropan-2-yl)amino]-3-methylbut-2-enoic acid
CID 103264516
3-methyl-4-(propan-2-ylamino)but-2-enoic acid
CID 103230324
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid
CID 103251702
4-[(3-methoxy-2-methylpropyl)amino]-3-methylbut-2-enoic acid
CID 103245604

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]but-2-enoic acid (CID 103265343) is 3-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]but-2-enoic acid is CSC(C)(C)CNCC(C)=CC(=O)O.
What is the InChIKey of 3-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]but-2-enoic acid?
The InChIKey is SRKQCRBLRZIBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-8(5-9(12)13)6-11-7-10(2,3)14-4/h5,11H,6-7H2,1-4H3,(H,12,13).
What are the key properties of 3-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]but-2-enoic acid?
3-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]but-2-enoic acid has a molecular weight of 217.33 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]but-2-enoic acid is sourced from PubChem (CID 103265343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).