2-[hydroxy-[3-(prop-2-enylamino)propyl]amino]butanoic acid

C10H20N2O3 — CID 87752685

IUPAC2-[hydroxy-[3-(prop-2-enylamino)propyl]amino]butanoic acid
SMILESC=CCNCCCN(O)C(CC)C(=O)O
InChIInChI=1S/C10H20N2O3/c1-3-6-11-7-5-8-12(15)9(4-2)10(13)14/h3,9,11,15H,1,4-8H2,2H3,(H,13,14)
InChIKeyJPQLSVXKRGVEPP-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.71
Rot. Bonds9

About 2-[hydroxy-[3-(prop-2-enylamino)propyl]amino]butanoic acid

2-[hydroxy-[3-(prop-2-enylamino)propyl]amino]butanoic acid (PubChem CID 87752685) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[hydroxy-[3-(prop-2-enylamino)propyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[hydroxy-[3-(prop-2-enylamino)propyl]amino]butanoic acid
PubChem CID87752685
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name2-[hydroxy-[3-(prop-2-enylamino)propyl]amino]butanoic acid
SMILESC=CCNCCCN(O)C(CC)C(=O)O
InChIInChI=1S/C10H20N2O3/c1-3-6-11-7-5-8-12(15)9(4-2)10(13)14/h3,9,11,15H,1,4-8H2,2H3,(H,13,14)
InChIKeyJPQLSVXKRGVEPP-UHFFFAOYSA-N
XLogP0.71
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[3-(prop-2-enylamino)propyl]amino]butanoic acid?
The IUPAC name of 2-[hydroxy-[3-(prop-2-enylamino)propyl]amino]butanoic acid (CID 87752685) is 2-[hydroxy-[3-(prop-2-enylamino)propyl]amino]butanoic acid.
What is the SMILES notation for 2-[hydroxy-[3-(prop-2-enylamino)propyl]amino]butanoic acid?
The canonical SMILES for 2-[hydroxy-[3-(prop-2-enylamino)propyl]amino]butanoic acid is C=CCNCCCN(O)C(CC)C(=O)O.
What is the InChIKey of 2-[hydroxy-[3-(prop-2-enylamino)propyl]amino]butanoic acid?
The InChIKey is JPQLSVXKRGVEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-3-6-11-7-5-8-12(15)9(4-2)10(13)14/h3,9,11,15H,1,4-8H2,2H3,(H,13,14).
What are the key properties of 2-[hydroxy-[3-(prop-2-enylamino)propyl]amino]butanoic acid?
2-[hydroxy-[3-(prop-2-enylamino)propyl]amino]butanoic acid has a molecular weight of 216.28 g/mol, XLogP of 0.71, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[3-(prop-2-enylamino)propyl]amino]butanoic acid is sourced from PubChem (CID 87752685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).