(Z)-3-methyl-4-[(4-methylsulfonylphenyl)methylamino]but-2-enoic acid

C13H17NO4S — CID 103246016

IUPAC(Z)-3-methyl-4-[(4-methylsulfonylphenyl)methylamino]but-2-enoic acid
SMILESC/C(=C/C(=O)O)CNCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H17NO4S/c1-10(7-13(15)16)8-14-9-11-3-5-12(6-4-11)19(2,17)18/h3-7,14H,8-9H2,1-2H3,(H,15,16)/b10-7-
InChIKeyUQYCFCZRKDHQPE-YFHOEESVSA-N
MW283.35 g/mol
LogP1.21
Rot. Bonds6

About (Z)-3-methyl-4-[(4-methylsulfonylphenyl)methylamino]but-2-enoic acid

(Z)-3-methyl-4-[(4-methylsulfonylphenyl)methylamino]but-2-enoic acid (PubChem CID 103246016) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (Z)-3-methyl-4-[(4-methylsulfonylphenyl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-[(4-methylsulfonylphenyl)methylamino]but-2-enoic acid
PubChem CID103246016
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(Z)-3-methyl-4-[(4-methylsulfonylphenyl)methylamino]but-2-enoic acid
SMILESC/C(=C/C(=O)O)CNCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H17NO4S/c1-10(7-13(15)16)8-14-9-11-3-5-12(6-4-11)19(2,17)18/h3-7,14H,8-9H2,1-2H3,(H,15,16)/b10-7-
InChIKeyUQYCFCZRKDHQPE-YFHOEESVSA-N
XLogP1.21
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[(4-chlorophenyl)methylamino]-3-methylbut-2-enoic acid
CID 103230482
N-[(4-methylsulfonylphenyl)methyl]formamide
CID 64992052
2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone
CID 61066727
N-benzyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771278
1-[(4-methylsulfonylphenyl)methylamino]-3-phenylpropan-2-ol
CID 23060817
N,N'-bis[3-[(4-methylsulfonylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride
CID 14791342
(2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid
CID 175923700
2-ethyl-2-[[(4-methylsulfonylphenyl)methylamino]methyl]butan-1-ol
CID 81419238
N-[(3,4-dichlorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 48563474
2,2,2-trifluoro-N-[(4-methylsulfonylphenyl)methyl]acetamide
CID 62728038
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988
2-[(4-methylsulfonylphenyl)methylamino]benzoic acid
CID 62232382

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-[(4-methylsulfonylphenyl)methylamino]but-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-[(4-methylsulfonylphenyl)methylamino]but-2-enoic acid (CID 103246016) is (Z)-3-methyl-4-[(4-methylsulfonylphenyl)methylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-[(4-methylsulfonylphenyl)methylamino]but-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-[(4-methylsulfonylphenyl)methylamino]but-2-enoic acid is C/C(=C/C(=O)O)CNCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (Z)-3-methyl-4-[(4-methylsulfonylphenyl)methylamino]but-2-enoic acid?
The InChIKey is UQYCFCZRKDHQPE-YFHOEESVSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10(7-13(15)16)8-14-9-11-3-5-12(6-4-11)19(2,17)18/h3-7,14H,8-9H2,1-2H3,(H,15,16)/b10-7-.
What are the key properties of (Z)-3-methyl-4-[(4-methylsulfonylphenyl)methylamino]but-2-enoic acid?
(Z)-3-methyl-4-[(4-methylsulfonylphenyl)methylamino]but-2-enoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-[(4-methylsulfonylphenyl)methylamino]but-2-enoic acid is sourced from PubChem (CID 103246016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).