4-(2-aminoethylamino)-2-ethylbut-2-enoic acid

C8H16N2O2 — CID 103248197

IUPAC4-(2-aminoethylamino)-2-ethylbut-2-enoic acid
SMILESCCC(=CCNCCN)C(=O)O
InChIInChI=1S/C8H16N2O2/c1-2-7(8(11)12)3-5-10-6-4-9/h3,10H,2,4-6,9H2,1H3,(H,11,12)
InChIKeyKEMJQZLSKOPOEE-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.04
Rot. Bonds6

About 4-(2-aminoethylamino)-2-ethylbut-2-enoic acid

4-(2-aminoethylamino)-2-ethylbut-2-enoic acid (PubChem CID 103248197) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4-(2-aminoethylamino)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2-aminoethylamino)-2-ethylbut-2-enoic acid
PubChem CID103248197
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name4-(2-aminoethylamino)-2-ethylbut-2-enoic acid
SMILESCCC(=CCNCCN)C(=O)O
InChIInChI=1S/C8H16N2O2/c1-2-7(8(11)12)3-5-10-6-4-9/h3,10H,2,4-6,9H2,1H3,(H,11,12)
InChIKeyKEMJQZLSKOPOEE-UHFFFAOYSA-N
XLogP-0.04
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235316
2-Ethyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250342
4-(2,2-Difluoroethylamino)-2-ethylbut-2-enoic acid
CID 103260429
2-Ethyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
CID 103261914
2-Ethyl-4-(4,4,4-trifluorobutan-2-ylamino)but-2-enoic acid
CID 105942272
2-Ethyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid
CID 106294349
(E)-4-(butylamino)-2-methylpent-2-enoic acid
CID 17962500
(E)-5-(tert-butylamino)-2-methylpent-2-enoic acid
CID 18650434
(E)-4-(tert-butylamino)-2-methylpent-2-enoic acid
CID 18679977
(E)-5-(ethylamino)-2-methylpent-2-enoic acid
CID 23065070
(E)-2-methyl-6-(propylamino)hex-2-enoic acid
CID 23065086
(E)-5-(butylamino)-2-methylpent-2-enoic acid
CID 23143933

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylamino)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(2-aminoethylamino)-2-ethylbut-2-enoic acid (CID 103248197) is 4-(2-aminoethylamino)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(2-aminoethylamino)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(2-aminoethylamino)-2-ethylbut-2-enoic acid is CCC(=CCNCCN)C(=O)O.
What is the InChIKey of 4-(2-aminoethylamino)-2-ethylbut-2-enoic acid?
The InChIKey is KEMJQZLSKOPOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-2-7(8(11)12)3-5-10-6-4-9/h3,10H,2,4-6,9H2,1H3,(H,11,12).
What are the key properties of 4-(2-aminoethylamino)-2-ethylbut-2-enoic acid?
4-(2-aminoethylamino)-2-ethylbut-2-enoic acid has a molecular weight of 172.23 g/mol, XLogP of -0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylamino)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103248197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).