(Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid

C10H17NO2 — CID 106190572

IUPAC(Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid
SMILESCC(C)=CCNC/C=C(/C)C(=O)O
InChIInChI=1S/C10H17NO2/c1-8(2)4-6-11-7-5-9(3)10(12)13/h4-5,11H,6-7H2,1-3H3,(H,12,13)/b9-5-
InChIKeyNNPMZEJNZNVWBF-UITAMQMPSA-N
MW183.25 g/mol
LogP1.57
Rot. Bonds5

About (Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid

(Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid (PubChem CID 106190572) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid
PubChem CID106190572
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid
SMILESCC(C)=CCNC/C=C(/C)C(=O)O
InChIInChI=1S/C10H17NO2/c1-8(2)4-6-11-7-5-9(3)10(12)13/h4-5,11H,6-7H2,1-3H3,(H,12,13)/b9-5-
InChIKeyNNPMZEJNZNVWBF-UITAMQMPSA-N
XLogP1.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-4-(methylamino)but-2-enoic acid
CID 87093602
4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid
CID 103231137
(E)-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190508
(Z)-4-(3-hydroxybutylamino)-2-methylbut-2-enoic acid
CID 103254149
2-methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250321
4-(5-hydroxypentylamino)-2-methylbut-2-enoic acid
CID 107318225
4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylbut-2-enoic acid
CID 106178245
4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoic acid
CID 103238992
(Z)-4-[[3-(dimethylamino)-3-oxopropyl]amino]-2-methylbut-2-enoic acid
CID 103244699
2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoic acid
CID 103256247
(Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid
CID 103236153
2-methyl-4-(oxan-4-ylmethylamino)but-2-enoic acid
CID 103250902

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid (CID 106190572) is (Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid is CC(C)=CCNC/C=C(/C)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid?
The InChIKey is NNPMZEJNZNVWBF-UITAMQMPSA-N. The full InChI is InChI=1S/C10H17NO2/c1-8(2)4-6-11-7-5-9(3)10(12)13/h4-5,11H,6-7H2,1-3H3,(H,12,13)/b9-5-.
What are the key properties of (Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid?
(Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid has a molecular weight of 183.25 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid is sourced from PubChem (CID 106190572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).