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

C9H15NO2 — CID 106190508

IUPAC(E)-4-(3-methylbut-2-enylamino)but-2-enoic acid
SMILESCC(C)=CCNC/C=C/C(=O)O
InChIInChI=1S/C9H15NO2/c1-8(2)5-7-10-6-3-4-9(11)12/h3-5,10H,6-7H2,1-2H3,(H,11,12)/b4-3+
InChIKeySYIYDDKGCMNSIT-ONEGZZNKSA-N
MW169.22 g/mol
LogP1.18
Rot. Bonds5

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

(E)-4-(3-methylbut-2-enylamino)but-2-enoic acid (PubChem CID 106190508) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (E)-4-(3-methylbut-2-enylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-methylbut-2-enylamino)but-2-enoic acid
PubChem CID106190508
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(E)-4-(3-methylbut-2-enylamino)but-2-enoic acid
SMILESCC(C)=CCNC/C=C/C(=O)O
InChIInChI=1S/C9H15NO2/c1-8(2)5-7-10-6-3-4-9(11)12/h3-5,10H,6-7H2,1-2H3,(H,11,12)/b4-3+
InChIKeySYIYDDKGCMNSIT-ONEGZZNKSA-N
XLogP1.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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'}

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Related Compounds

(E)-4-(ethylamino)but-2-enoic acid
CID 87647072
(2E)-6-methylhepta-2,5-dienoic acid
CID 55299219
4-(prop-2-enylamino)but-2-enoic acid
CID 174638295
(Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190572
(Z)-4-(methylamino)but-2-enoic acid
CID 148708866
N-[(E)-4-chlorobut-2-enyl]-3-methylbut-2-en-1-amine
CID 106188446
(E)-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoic acid
CID 103268614
3-methyl-N-[(E)-3-phenylprop-2-enyl]but-2-en-1-amine
CID 103527857
(E)-4-[(2-ethoxy-2-oxoethyl)amino]but-2-enoic acid
CID 103239568
(E)-4-(2-chloroprop-2-enylamino)but-2-enoic acid
CID 103263935
(E)-4-(2-methylsulfinylpropylamino)but-2-enoic acid
CID 103265712
4-(4-aminobutylamino)but-2-enoic acid
CID 91073878

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-methylbut-2-enylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(3-methylbut-2-enylamino)but-2-enoic acid (CID 106190508) is (E)-4-(3-methylbut-2-enylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-methylbut-2-enylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-methylbut-2-enylamino)but-2-enoic acid is CC(C)=CCNC/C=C/C(=O)O.
What is the InChIKey of (E)-4-(3-methylbut-2-enylamino)but-2-enoic acid?
The InChIKey is SYIYDDKGCMNSIT-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H15NO2/c1-8(2)5-7-10-6-3-4-9(11)12/h3-5,10H,6-7H2,1-2H3,(H,11,12)/b4-3+.
What are the key properties of (E)-4-(3-methylbut-2-enylamino)but-2-enoic acid?
(E)-4-(3-methylbut-2-enylamino)but-2-enoic acid has a molecular weight of 169.22 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-methylbut-2-enylamino)but-2-enoic acid is sourced from PubChem (CID 106190508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).