(Z)-2-methyl-4-(1-methylsulfonylpropan-2-ylamino)but-2-enoic acid

C9H17NO4S — CID 103252852

IUPAC(Z)-2-methyl-4-(1-methylsulfonylpropan-2-ylamino)but-2-enoic acid
SMILESC/C(=C/CNC(C)CS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-7(9(11)12)4-5-10-8(2)6-15(3,13)14/h4,8,10H,5-6H2,1-3H3,(H,11,12)/b7-4-
InChIKeyDKUXPGGCQBHIQI-DAXSKMNVSA-N
MW235.30 g/mol
LogP0.04
Rot. Bonds6

About (Z)-2-methyl-4-(1-methylsulfonylpropan-2-ylamino)but-2-enoic acid

(Z)-2-methyl-4-(1-methylsulfonylpropan-2-ylamino)but-2-enoic acid (PubChem CID 103252852) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is (Z)-2-methyl-4-(1-methylsulfonylpropan-2-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-(1-methylsulfonylpropan-2-ylamino)but-2-enoic acid
PubChem CID103252852
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name(Z)-2-methyl-4-(1-methylsulfonylpropan-2-ylamino)but-2-enoic acid
SMILESC/C(=C/CNC(C)CS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-7(9(11)12)4-5-10-8(2)6-15(3,13)14/h4,8,10H,5-6H2,1-3H3,(H,11,12)/b7-4-
InChIKeyDKUXPGGCQBHIQI-DAXSKMNVSA-N
XLogP0.04
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.04
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)-2-methyl-4-(4-methylhexan-2-ylamino)but-2-enoic acid
CID 103252380
(Z)-4-(3-ethylpentan-2-ylamino)-2-methylbut-2-enoic acid
CID 103250727
(Z)-4-(but-3-yn-2-ylamino)-2-methylbut-2-enoic acid
CID 103267080
(E)-2-methyl-4-(methylamino)but-2-enoic acid
CID 87093602
N-(1-methylsulfonylpropan-2-yl)hydroxylamine
CID 82686077
4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoic acid
CID 103238992
(Z)-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-methylbut-2-enoic acid
CID 103244192
2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoic acid
CID 103256247
(Z)-4-[1-(4-fluorophenyl)ethylamino]-2-methylbut-2-enoic acid
CID 103244269
(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylbut-2-enoic acid
CID 103257177
(Z)-4-[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]-2-methylbut-2-enoic acid
CID 103262873
(Z)-4-(1-methoxybutan-2-ylamino)-2-methylbut-2-enoic acid
CID 103253451

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-(1-methylsulfonylpropan-2-ylamino)but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-(1-methylsulfonylpropan-2-ylamino)but-2-enoic acid (CID 103252852) is (Z)-2-methyl-4-(1-methylsulfonylpropan-2-ylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-(1-methylsulfonylpropan-2-ylamino)but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-(1-methylsulfonylpropan-2-ylamino)but-2-enoic acid is C/C(=C/CNC(C)CS(C)(=O)=O)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-(1-methylsulfonylpropan-2-ylamino)but-2-enoic acid?
The InChIKey is DKUXPGGCQBHIQI-DAXSKMNVSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7(9(11)12)4-5-10-8(2)6-15(3,13)14/h4,8,10H,5-6H2,1-3H3,(H,11,12)/b7-4-.
What are the key properties of (Z)-2-methyl-4-(1-methylsulfonylpropan-2-ylamino)but-2-enoic acid?
(Z)-2-methyl-4-(1-methylsulfonylpropan-2-ylamino)but-2-enoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-(1-methylsulfonylpropan-2-ylamino)but-2-enoic acid is sourced from PubChem (CID 103252852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).