2-[bis(2-aminoethyl)amino]pent-4-enoic acid

C9H19N3O2 — CID 87084461

IUPAC2-[bis(2-aminoethyl)amino]pent-4-enoic acid
SMILESC=CCC(C(=O)O)N(CCN)CCN
InChIInChI=1S/C9H19N3O2/c1-2-3-8(9(13)14)12(6-4-10)7-5-11/h2,8H,1,3-7,10-11H2,(H,13,14)
InChIKeyCAYOTZHYOGJAIF-UHFFFAOYSA-N
MW201.27 g/mol
LogP-0.76
Rot. Bonds8

About 2-[bis(2-aminoethyl)amino]pent-4-enoic acid

2-[bis(2-aminoethyl)amino]pent-4-enoic acid (PubChem CID 87084461) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-[bis(2-aminoethyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[bis(2-aminoethyl)amino]pent-4-enoic acid
PubChem CID87084461
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Name2-[bis(2-aminoethyl)amino]pent-4-enoic acid
SMILESC=CCC(C(=O)O)N(CCN)CCN
InChIInChI=1S/C9H19N3O2/c1-2-3-8(9(13)14)12(6-4-10)7-5-11/h2,8H,1,3-7,10-11H2,(H,13,14)
InChIKeyCAYOTZHYOGJAIF-UHFFFAOYSA-N
XLogP-0.76
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]pent-4-enoic acid
CID 51032729
2-(Diethylamino)pent-4-enoic acid
CID 79006860
2-(Propan-2-ylamino)pent-4-enoic acid
CID 81773050
4-Amino-2-[2-aminoethyl(prop-2-enyl)amino]butanoic acid
CID 87059533
2-[Bis(1-aminoethyl)amino]pent-4-enoic acid
CID 87084462
2-(Carboxymethylamino)pent-4-enoic acid
CID 87158121
2-[Bis(1-aminoethyl)amino]pent-4-enoic acid;hydrochloride
CID 87276237
2-[Bis(2-aminoethyl)amino]pent-4-enoic acid;hydrochloride
CID 87276238
2-[Bis(prop-2-enyl)amino]pent-4-enoic acid
CID 87405924
2-[Bis(aminomethyl)amino]pent-4-enoic acid
CID 88104040
2-[2-(Dimethylamino)pent-4-enylamino]acetic acid;hydrochloride
CID 88327219
Sodium 2-[bis(2-aminoethyl)amino]pent-4-enoate
CID 88624736

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-aminoethyl)amino]pent-4-enoic acid?
The IUPAC name of 2-[bis(2-aminoethyl)amino]pent-4-enoic acid (CID 87084461) is 2-[bis(2-aminoethyl)amino]pent-4-enoic acid.
What is the SMILES notation for 2-[bis(2-aminoethyl)amino]pent-4-enoic acid?
The canonical SMILES for 2-[bis(2-aminoethyl)amino]pent-4-enoic acid is C=CCC(C(=O)O)N(CCN)CCN.
What is the InChIKey of 2-[bis(2-aminoethyl)amino]pent-4-enoic acid?
The InChIKey is CAYOTZHYOGJAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-2-3-8(9(13)14)12(6-4-10)7-5-11/h2,8H,1,3-7,10-11H2,(H,13,14).
What are the key properties of 2-[bis(2-aminoethyl)amino]pent-4-enoic acid?
2-[bis(2-aminoethyl)amino]pent-4-enoic acid has a molecular weight of 201.27 g/mol, XLogP of -0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-aminoethyl)amino]pent-4-enoic acid is sourced from PubChem (CID 87084461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).