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

C10H19NO4S — CID 103256247

IUPAC2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoic acid
SMILESCC(=CCNCC(C)(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-8(9(12)13)5-6-11-7-10(2,3)16(4,14)15/h5,11H,6-7H2,1-4H3,(H,12,13)
InChIKeyDKLGXHKRRAACNM-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.43
Rot. Bonds6

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

2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoic acid (PubChem CID 103256247) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoic acid
PubChem CID103256247
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoic acid
SMILESCC(=CCNCC(C)(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-8(9(12)13)5-6-11-7-10(2,3)16(4,14)15/h5,11H,6-7H2,1-4H3,(H,12,13)
InChIKeyDKLGXHKRRAACNM-UHFFFAOYSA-N
XLogP0.43
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoic acid
CID 103238992
4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylbut-2-enoic acid
CID 106178245
(Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190572
(E)-2-methyl-4-(methylamino)but-2-enoic acid
CID 87093602
2,5-dimethyl-5-sulfohex-2-enoic acid
CID 173377204
2-methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250321
4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid
CID 103231137
N-tert-butyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]acetamide
CID 79551841
(Z)-2-methyl-4-(1-methylsulfonylpropan-2-ylamino)but-2-enoic acid
CID 103252852
N-(cycloheptylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 79558553
N,N-diethyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]acetamide
CID 79552369
4-(5-hydroxypentylamino)-2-methylbut-2-enoic acid
CID 107318225

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoic acid?
The IUPAC name of 2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoic acid (CID 103256247) is 2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoic acid?
The canonical SMILES for 2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoic acid is CC(=CCNCC(C)(C)S(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoic acid?
The InChIKey is DKLGXHKRRAACNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-8(9(12)13)5-6-11-7-10(2,3)16(4,14)15/h5,11H,6-7H2,1-4H3,(H,12,13).
What are the key properties of 2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoic acid?
2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoic acid is sourced from PubChem (CID 103256247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).