4-(3-aminopropylamino)-2-ethylbut-2-enoic acid

C9H18N2O2 — CID 103248110

IUPAC4-(3-aminopropylamino)-2-ethylbut-2-enoic acid
SMILESCCC(=CCNCCCN)C(=O)O
InChIInChI=1S/C9H18N2O2/c1-2-8(9(12)13)4-7-11-6-3-5-10/h4,11H,2-3,5-7,10H2,1H3,(H,12,13)
InChIKeyZQPPJHFXQFVZJT-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.35
Rot. Bonds7

About 4-(3-aminopropylamino)-2-ethylbut-2-enoic acid

4-(3-aminopropylamino)-2-ethylbut-2-enoic acid (PubChem CID 103248110) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 4-(3-aminopropylamino)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(3-aminopropylamino)-2-ethylbut-2-enoic acid
PubChem CID103248110
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name4-(3-aminopropylamino)-2-ethylbut-2-enoic acid
SMILESCCC(=CCNCCCN)C(=O)O
InChIInChI=1S/C9H18N2O2/c1-2-8(9(12)13)4-7-11-6-3-5-10/h4,11H,2-3,5-7,10H2,1H3,(H,12,13)
InChIKeyZQPPJHFXQFVZJT-UHFFFAOYSA-N
XLogP0.35
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.35
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

Isoguvacine
CID 3765
2-methyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 15125944
2-Methyl-5-(methylamino)pent-2-enoic acid
CID 57317346
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-(5,5,5-trifluoropentylamino)but-2-enoic acid
CID 103262033
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
6-Methyl-1,2,3,6-tetrahydropyridine-4-carboxylic acid
CID 10678337
(E)-4-(butylamino)-2-methylpent-2-enoic acid
CID 17962500

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropylamino)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(3-aminopropylamino)-2-ethylbut-2-enoic acid (CID 103248110) is 4-(3-aminopropylamino)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(3-aminopropylamino)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(3-aminopropylamino)-2-ethylbut-2-enoic acid is CCC(=CCNCCCN)C(=O)O.
What is the InChIKey of 4-(3-aminopropylamino)-2-ethylbut-2-enoic acid?
The InChIKey is ZQPPJHFXQFVZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-2-8(9(12)13)4-7-11-6-3-5-10/h4,11H,2-3,5-7,10H2,1H3,(H,12,13).
What are the key properties of 4-(3-aminopropylamino)-2-ethylbut-2-enoic acid?
4-(3-aminopropylamino)-2-ethylbut-2-enoic acid has a molecular weight of 186.25 g/mol, XLogP of 0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropylamino)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103248110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).