3-[3-(prop-2-enylamino)propylamino]propanoic acid

C9H18N2O2 — CID 87700883

IUPAC3-[3-(prop-2-enylamino)propylamino]propanoic acid
SMILESC=CCNCCCNCCC(=O)O
InChIInChI=1S/C9H18N2O2/c1-2-5-10-6-3-7-11-8-4-9(12)13/h2,10-11H,1,3-8H2,(H,12,13)
InChIKeyJUZPGMGJLYQJFN-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.22
Rot. Bonds9

About 3-[3-(prop-2-enylamino)propylamino]propanoic acid

3-[3-(prop-2-enylamino)propylamino]propanoic acid (PubChem CID 87700883) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-[3-(prop-2-enylamino)propylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(prop-2-enylamino)propylamino]propanoic acid
PubChem CID87700883
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name3-[3-(prop-2-enylamino)propylamino]propanoic acid
SMILESC=CCNCCCNCCC(=O)O
InChIInChI=1S/C9H18N2O2/c1-2-5-10-6-3-7-11-8-4-9(12)13/h2,10-11H,1,3-8H2,(H,12,13)
InChIKeyJUZPGMGJLYQJFN-UHFFFAOYSA-N
XLogP0.22
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(Prop-2-en-1-yl)amino]propanoic acid
CID 14093037
3-(Prop-2-enylazaniumyl)propanoate
CID 28830339
3-[[(E)-but-2-enyl]amino]propanoic acid
CID 43466709
2-Methyl-3-(prop-2-enylamino)propanoic acid
CID 43538344
3-(But-3-enylamino)propanoic acid
CID 64314492
3-(dimethylamino)propanoic acid;N-methylprop-2-en-1-amine
CID 87098202
3-Aminopropanoic acid;3-(prop-2-enylamino)propanamide
CID 87493085
3-Aminopropanoic acid;2-(prop-2-enylamino)acetamide
CID 87493983
3-(3-Oxoprop-2-enylamino)propanoic acid
CID 87551742
propanoic acid;N-prop-2-enylprop-2-en-1-amine
CID 87985553
3-[2-(2-Aminopropylamino)propyl-prop-2-enylamino]propanoic acid
CID 88654556
3-[2-Aminopropyl(prop-2-enyl)amino]propanoic acid
CID 88654867

Frequently Asked Questions

What is the IUPAC name of 3-[3-(prop-2-enylamino)propylamino]propanoic acid?
The IUPAC name of 3-[3-(prop-2-enylamino)propylamino]propanoic acid (CID 87700883) is 3-[3-(prop-2-enylamino)propylamino]propanoic acid.
What is the SMILES notation for 3-[3-(prop-2-enylamino)propylamino]propanoic acid?
The canonical SMILES for 3-[3-(prop-2-enylamino)propylamino]propanoic acid is C=CCNCCCNCCC(=O)O.
What is the InChIKey of 3-[3-(prop-2-enylamino)propylamino]propanoic acid?
The InChIKey is JUZPGMGJLYQJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-2-5-10-6-3-7-11-8-4-9(12)13/h2,10-11H,1,3-8H2,(H,12,13).
What are the key properties of 3-[3-(prop-2-enylamino)propylamino]propanoic acid?
3-[3-(prop-2-enylamino)propylamino]propanoic acid has a molecular weight of 186.25 g/mol, XLogP of 0.22, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(prop-2-enylamino)propylamino]propanoic acid is sourced from PubChem (CID 87700883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).