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

C9H15NO2 — CID 103266314

IUPAC(Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid
SMILESC=CCCNC/C(C)=C\C(=O)O
InChIInChI=1S/C9H15NO2/c1-3-4-5-10-7-8(2)6-9(11)12/h3,6,10H,1,4-5,7H2,2H3,(H,11,12)/b8-6-
InChIKeyWNUSCSPJDNPCJP-VURMDHGXSA-N
MW169.22 g/mol
LogP1.18
Rot. Bonds6

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

(Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid (PubChem CID 103266314) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid
PubChem CID103266314
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid
SMILESC=CCCNC/C(C)=C\C(=O)O
InChIInChI=1S/C9H15NO2/c1-3-4-5-10-7-8(2)6-9(11)12/h3,6,10H,1,4-5,7H2,2H3,(H,11,12)/b8-6-
InChIKeyWNUSCSPJDNPCJP-VURMDHGXSA-N
XLogP1.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.18
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'}

Analyze (Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid
CID 106429888
4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid
CID 103262424
3-methylpentadeca-2,14-dienoic acid
CID 54228685
4-[2-(cyclopropanecarbonylamino)ethylamino]-3-methylbut-2-enoic acid
CID 103265508
4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid
CID 106248300
3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid
CID 103246877
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid
CID 103251702
3-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]but-2-enoic acid
CID 103265343
4-(tert-butylamino)-3-methylbut-2-enoic acid
CID 103235172
2-(but-3-enylamino)ethylcarbamic acid
CID 154941093
3-methyl-4-(propan-2-ylamino)but-2-enoic acid
CID 103230324
(Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid
CID 103233396

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid (CID 103266314) is (Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid is C=CCCNC/C(C)=C\C(=O)O.
What is the InChIKey of (Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid?
The InChIKey is WNUSCSPJDNPCJP-VURMDHGXSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-4-5-10-7-8(2)6-9(11)12/h3,6,10H,1,4-5,7H2,2H3,(H,11,12)/b8-6-.
What are the key properties of (Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid?
(Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid has a molecular weight of 169.22 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid is sourced from PubChem (CID 103266314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).