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

C8H16N2O2 — CID 103248102

IUPAC4-(3-aminopropylamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNCCCN
InChIInChI=1S/C8H16N2O2/c1-7(5-8(11)12)6-10-4-2-3-9/h5,10H,2-4,6,9H2,1H3,(H,11,12)
InChIKeySXSQRYXSLKRAOW-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.04
Rot. Bonds6

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

4-(3-aminopropylamino)-3-methylbut-2-enoic acid (PubChem CID 103248102) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4-(3-aminopropylamino)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(3-aminopropylamino)-3-methylbut-2-enoic acid
PubChem CID103248102
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name4-(3-aminopropylamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNCCCN
InChIInChI=1S/C8H16N2O2/c1-7(5-8(11)12)6-10-4-2-3-9/h5,10H,2-4,6,9H2,1H3,(H,11,12)
InChIKeySXSQRYXSLKRAOW-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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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropylamino)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(3-aminopropylamino)-3-methylbut-2-enoic acid (CID 103248102) is 4-(3-aminopropylamino)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(3-aminopropylamino)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(3-aminopropylamino)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNCCCN.
What is the InChIKey of 4-(3-aminopropylamino)-3-methylbut-2-enoic acid?
The InChIKey is SXSQRYXSLKRAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-7(5-8(11)12)6-10-4-2-3-9/h5,10H,2-4,6,9H2,1H3,(H,11,12).
What are the key properties of 4-(3-aminopropylamino)-3-methylbut-2-enoic acid?
4-(3-aminopropylamino)-3-methylbut-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-(3-aminopropylamino)-3-methylbut-2-enoic acid is sourced from PubChem (CID 103248102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).