2-[3-aminopropyl(prop-2-enyl)amino]pentanedioic acid

C11H20N2O4 — CID 174550359

IUPAC2-[3-aminopropyl(prop-2-enyl)amino]pentanedioic acid
SMILESC=CCN(CCCN)C(CCC(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O4/c1-2-7-13(8-3-6-12)9(11(16)17)4-5-10(14)15/h2,9H,1,3-8,12H2,(H,14,15)(H,16,17)
InChIKeyYLRDYBNXAARCCQ-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.14
Rot. Bonds10

About 2-[3-aminopropyl(prop-2-enyl)amino]pentanedioic acid

2-[3-aminopropyl(prop-2-enyl)amino]pentanedioic acid (PubChem CID 174550359) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[3-aminopropyl(prop-2-enyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[3-aminopropyl(prop-2-enyl)amino]pentanedioic acid
PubChem CID174550359
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name2-[3-aminopropyl(prop-2-enyl)amino]pentanedioic acid
SMILESC=CCN(CCCN)C(CCC(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O4/c1-2-7-13(8-3-6-12)9(11(16)17)4-5-10(14)15/h2,9H,1,3-8,12H2,(H,14,15)(H,16,17)
InChIKeyYLRDYBNXAARCCQ-UHFFFAOYSA-N
XLogP0.14
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.14
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

(2S)-2-(3-methylbut-2-enylamino)pentanedioic acid
CID 145865138
N-[(3s)-3-Amino-3-Carboxypropyl]-L-Glutamic Acid
CID 52940046
(2S)-2-amino-4-(3-carboxypropylamino)pentanedioic acid
CID 23380346
2-(Prop-2-enylamino)pentanedioic acid
CID 17874214
2-[Bis(prop-2-enyl)amino]pentanedioic acid
CID 21711891
2-Amino-4-[bis(2-hydroxyethyl)amino]pentanedioic acid
CID 22326429
2-Amino-4-(diethylamino)pentanedioic acid
CID 22326431
(2S)-2-[bis(prop-2-enyl)amino]pentanedioic acid
CID 54099828
(2S)-2-aminopentanedioic acid;2,5-dihydro-1H-pyrrole
CID 67092969
4-Amino-2-[2-aminoethyl(prop-2-enyl)amino]butanoic acid
CID 87059533
(2R)-2-(prop-2-enylamino)pentanedioic acid
CID 87175232
(2S)-2-(prop-2-enylamino)pentanedioic acid
CID 87175234

Frequently Asked Questions

What is the IUPAC name of 2-[3-aminopropyl(prop-2-enyl)amino]pentanedioic acid?
The IUPAC name of 2-[3-aminopropyl(prop-2-enyl)amino]pentanedioic acid (CID 174550359) is 2-[3-aminopropyl(prop-2-enyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[3-aminopropyl(prop-2-enyl)amino]pentanedioic acid?
The canonical SMILES for 2-[3-aminopropyl(prop-2-enyl)amino]pentanedioic acid is C=CCN(CCCN)C(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[3-aminopropyl(prop-2-enyl)amino]pentanedioic acid?
The InChIKey is YLRDYBNXAARCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-2-7-13(8-3-6-12)9(11(16)17)4-5-10(14)15/h2,9H,1,3-8,12H2,(H,14,15)(H,16,17).
What are the key properties of 2-[3-aminopropyl(prop-2-enyl)amino]pentanedioic acid?
2-[3-aminopropyl(prop-2-enyl)amino]pentanedioic acid has a molecular weight of 244.29 g/mol, XLogP of 0.14, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-aminopropyl(prop-2-enyl)amino]pentanedioic acid is sourced from PubChem (CID 174550359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).