3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propanoic acid

C10H18N2O3 — CID 86716461

IUPAC3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propanoic acid
SMILESC=CC(=O)NCCCN(C)CCC(=O)O
InChIInChI=1S/C10H18N2O3/c1-3-9(13)11-6-4-7-12(2)8-5-10(14)15/h3H,1,4-8H2,2H3,(H,11,13)(H,14,15)
InChIKeyJWLUGACZPZURIH-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.09
Rot. Bonds8

About 3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propanoic acid

3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propanoic acid (PubChem CID 86716461) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propanoic acid
PubChem CID86716461
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propanoic acid
SMILESC=CC(=O)NCCCN(C)CCC(=O)O
InChIInChI=1S/C10H18N2O3/c1-3-9(13)11-6-4-7-12(2)8-5-10(14)15/h3H,1,4-8H2,2H3,(H,11,13)(H,14,15)
InChIKeyJWLUGACZPZURIH-UHFFFAOYSA-N
XLogP0.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.09
H-Bond Donors ≤ 52
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 3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propanoic acid (CID 86716461) is 3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propanoic acid is C=CC(=O)NCCCN(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propanoic acid?
The InChIKey is JWLUGACZPZURIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-3-9(13)11-6-4-7-12(2)8-5-10(14)15/h3H,1,4-8H2,2H3,(H,11,13)(H,14,15).
What are the key properties of 3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propanoic acid?
3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propanoic acid has a molecular weight of 214.26 g/mol, XLogP of 0.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propanoic acid is sourced from PubChem (CID 86716461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).