4-(prop-2-enylamino)but-2-enoic acid

C7H11NO2 — CID 174638295

IUPAC4-(prop-2-enylamino)but-2-enoic acid
SMILESC=CCNCC=CC(=O)O
InChIInChI=1S/C7H11NO2/c1-2-5-8-6-3-4-7(9)10/h2-4,8H,1,5-6H2,(H,9,10)
InChIKeyOYQAMMAXDQYNFV-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.40
Rot. Bonds5

About 4-(prop-2-enylamino)but-2-enoic acid

4-(prop-2-enylamino)but-2-enoic acid (PubChem CID 174638295) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 4-(prop-2-enylamino)but-2-enoic acid.

Molecular Properties

Compound Name4-(prop-2-enylamino)but-2-enoic acid
PubChem CID174638295
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name4-(prop-2-enylamino)but-2-enoic acid
SMILESC=CCNCC=CC(=O)O
InChIInChI=1S/C7H11NO2/c1-2-5-8-6-3-4-7(9)10/h2-4,8H,1,5-6H2,(H,9,10)
InChIKeyOYQAMMAXDQYNFV-UHFFFAOYSA-N
XLogP0.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.40
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
(E)-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190508
acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine
CID 173127954
(E)-4-(2-chloroprop-2-enylamino)but-2-enoic acid
CID 103263935
4-(4-aminobutylamino)but-2-enoic acid
CID 91073878
(Z)-4-(methylamino)but-2-enoic acid
CID 148708866
15-(3-carboxyprop-2-enylamino)pentadecanoic acid
CID 174048267
(E)-4-[[(2E)-penta-2,4-dienyl]amino]but-2-enoate
CID 19365037
N-prop-2-enylprop-2-en-1-amine;dihydrochloride
CID 23073046
N-prop-2-enylprop-2-en-1-amine;hydrofluoride
CID 86146928
N-prop-2-enylpenta-2,4-dien-1-amine
CID 54219064
(E)-4-(but-3-en-2-ylamino)but-2-enoic acid
CID 103264921

Frequently Asked Questions

What is the IUPAC name of 4-(prop-2-enylamino)but-2-enoic acid?
The IUPAC name of 4-(prop-2-enylamino)but-2-enoic acid (CID 174638295) is 4-(prop-2-enylamino)but-2-enoic acid.
What is the SMILES notation for 4-(prop-2-enylamino)but-2-enoic acid?
The canonical SMILES for 4-(prop-2-enylamino)but-2-enoic acid is C=CCNCC=CC(=O)O.
What is the InChIKey of 4-(prop-2-enylamino)but-2-enoic acid?
The InChIKey is OYQAMMAXDQYNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-2-5-8-6-3-4-7(9)10/h2-4,8H,1,5-6H2,(H,9,10).
What are the key properties of 4-(prop-2-enylamino)but-2-enoic acid?
4-(prop-2-enylamino)but-2-enoic acid has a molecular weight of 141.17 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-enylamino)but-2-enoic acid is sourced from PubChem (CID 174638295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).