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

C7H11NO2 — CID 103264943

IUPAC(E)-3-(but-3-en-2-ylamino)prop-2-enoic acid
SMILESC=CC(C)N/C=C/C(=O)O
InChIInChI=1S/C7H11NO2/c1-3-6(2)8-5-4-7(9)10/h3-6,8H,1H2,2H3,(H,9,10)/b5-4+
InChIKeyVAYXVAYQIWFEHZ-SNAWJCMRSA-N
MW141.17 g/mol
LogP0.75
Rot. Bonds4

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

(E)-3-(but-3-en-2-ylamino)prop-2-enoic acid (PubChem CID 103264943) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (E)-3-(but-3-en-2-ylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(but-3-en-2-ylamino)prop-2-enoic acid
PubChem CID103264943
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(E)-3-(but-3-en-2-ylamino)prop-2-enoic acid
SMILESC=CC(C)N/C=C/C(=O)O
InChIInChI=1S/C7H11NO2/c1-3-6(2)8-5-4-7(9)10/h3-6,8H,1H2,2H3,(H,9,10)/b5-4+
InChIKeyVAYXVAYQIWFEHZ-SNAWJCMRSA-N
XLogP0.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.75
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)-3-(pent-4-en-2-ylamino)prop-2-enoic acid
CID 103265682
(E)-4-(but-3-en-2-ylamino)but-2-enoic acid
CID 103264921
(E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid
CID 103267119
(E)-3-[(1-methoxy-1-oxopropan-2-yl)amino]prop-2-enoic acid
CID 103245347
(E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid
CID 131242265
(E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid
CID 103266015
3-(ethenylamino)prop-2-enoic acid
CID 87774875
(2E)-4,5-dimethylhepta-2,6-dienoic acid
CID 139530210
(E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid
CID 103254055
(E)-3-[[(1S)-1-cyclohexylethyl]amino]prop-2-enoic acid
CID 103257529
(E)-3-[4-(dimethylamino)butan-2-ylamino]prop-2-enoic acid
CID 103246575
2-methylprop-2-enoic acid;3-(prop-2-enoylamino)prop-2-enoic acid
CID 88514689

Frequently Asked Questions

What is the IUPAC name of (E)-3-(but-3-en-2-ylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(but-3-en-2-ylamino)prop-2-enoic acid (CID 103264943) is (E)-3-(but-3-en-2-ylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(but-3-en-2-ylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(but-3-en-2-ylamino)prop-2-enoic acid is C=CC(C)N/C=C/C(=O)O.
What is the InChIKey of (E)-3-(but-3-en-2-ylamino)prop-2-enoic acid?
The InChIKey is VAYXVAYQIWFEHZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-6(2)8-5-4-7(9)10/h3-6,8H,1H2,2H3,(H,9,10)/b5-4+.
What are the key properties of (E)-3-(but-3-en-2-ylamino)prop-2-enoic acid?
(E)-3-(but-3-en-2-ylamino)prop-2-enoic acid has a molecular weight of 141.17 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(but-3-en-2-ylamino)prop-2-enoic acid is sourced from PubChem (CID 103264943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).