(E)-4-(but-3-en-2-ylamino)but-2-enoic acid

C8H13NO2 — CID 103264921

IUPAC(E)-4-(but-3-en-2-ylamino)but-2-enoic acid
SMILESC=CC(C)NC/C=C/C(=O)O
InChIInChI=1S/C8H13NO2/c1-3-7(2)9-6-4-5-8(10)11/h3-5,7,9H,1,6H2,2H3,(H,10,11)/b5-4+
InChIKeyYNTWDXIVWNZOGA-SNAWJCMRSA-N
MW155.20 g/mol
LogP0.79
Rot. Bonds5

About (E)-4-(but-3-en-2-ylamino)but-2-enoic acid

(E)-4-(but-3-en-2-ylamino)but-2-enoic acid (PubChem CID 103264921) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (E)-4-(but-3-en-2-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(but-3-en-2-ylamino)but-2-enoic acid
PubChem CID103264921
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(E)-4-(but-3-en-2-ylamino)but-2-enoic acid
SMILESC=CC(C)NC/C=C/C(=O)O
InChIInChI=1S/C8H13NO2/c1-3-7(2)9-6-4-5-8(10)11/h3-5,7,9H,1,6H2,2H3,(H,10,11)/b5-4+
InChIKeyYNTWDXIVWNZOGA-SNAWJCMRSA-N
XLogP0.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[(4-amino-4-oxobutan-2-yl)amino]but-2-enoic acid
CID 103267449
(E)-3-(but-3-en-2-ylamino)prop-2-enoic acid
CID 103264943
(Z)-4-(methylamino)but-2-enoic acid
CID 148708866
(E)-4-(hexan-2-ylamino)but-2-enoic acid
CID 103248350
(E)-4-(1-cyclopentylethylamino)but-2-enoic acid
CID 103251920
(E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid
CID 103257919
4-(prop-2-enylamino)but-2-enoic acid
CID 174638295
(E)-4-(2-methylsulfinylpropylamino)but-2-enoic acid
CID 103265712
(E)-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]but-2-enoic acid
CID 106351023
(E)-4-(ethylamino)but-2-enoic acid
CID 87647072
(E)-4-[1-(furan-2-yl)ethylamino]but-2-enoic acid
CID 103238492
(E)-4-[1-(5-methylthiophen-2-yl)ethylamino]but-2-enoic acid
CID 103246682

Frequently Asked Questions

What is the IUPAC name of (E)-4-(but-3-en-2-ylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(but-3-en-2-ylamino)but-2-enoic acid (CID 103264921) is (E)-4-(but-3-en-2-ylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(but-3-en-2-ylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(but-3-en-2-ylamino)but-2-enoic acid is C=CC(C)NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-(but-3-en-2-ylamino)but-2-enoic acid?
The InChIKey is YNTWDXIVWNZOGA-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-7(2)9-6-4-5-8(10)11/h3-5,7,9H,1,6H2,2H3,(H,10,11)/b5-4+.
What are the key properties of (E)-4-(but-3-en-2-ylamino)but-2-enoic acid?
(E)-4-(but-3-en-2-ylamino)but-2-enoic acid has a molecular weight of 155.20 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(but-3-en-2-ylamino)but-2-enoic acid is sourced from PubChem (CID 103264921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).