2-[hydroxy(propyl)amino]butanoic acid;prop-2-en-1-amine

C10H22N2O3 — CID 87752682

IUPAC2-[hydroxy(propyl)amino]butanoic acid;prop-2-en-1-amine
SMILESC=CCN.CCCN(O)C(CC)C(=O)O
InChIInChI=1S/C7H15NO3.C3H7N/c1-3-5-8(11)6(4-2)7(9)10;1-2-3-4/h6,11H,3-5H2,1-2H3,(H,9,10);2H,1,3-4H2
InChIKeySHOXQQIMDQXYRP-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.08
Rot. Bonds6

About 2-[hydroxy(propyl)amino]butanoic acid;prop-2-en-1-amine

2-[hydroxy(propyl)amino]butanoic acid;prop-2-en-1-amine (PubChem CID 87752682) has the molecular formula C10H22N2O3 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[hydroxy(propyl)amino]butanoic acid;prop-2-en-1-amine.

Molecular Properties

Compound Name2-[hydroxy(propyl)amino]butanoic acid;prop-2-en-1-amine
PubChem CID87752682
Molecular FormulaC10H22N2O3
Molecular Weight218.30 g/mol
Exact Mass218.16
IUPAC Name2-[hydroxy(propyl)amino]butanoic acid;prop-2-en-1-amine
SMILESC=CCN.CCCN(O)C(CC)C(=O)O
InChIInChI=1S/C7H15NO3.C3H7N/c1-3-5-8(11)6(4-2)7(9)10;1-2-3-4/h6,11H,3-5H2,1-2H3,(H,9,10);2H,1,3-4H2
InChIKeySHOXQQIMDQXYRP-UHFFFAOYSA-N
XLogP1.08
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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(propyl)amino]butanoic acid;prop-2-en-1-amine?
The IUPAC name of 2-[hydroxy(propyl)amino]butanoic acid;prop-2-en-1-amine (CID 87752682) is 2-[hydroxy(propyl)amino]butanoic acid;prop-2-en-1-amine.
What is the SMILES notation for 2-[hydroxy(propyl)amino]butanoic acid;prop-2-en-1-amine?
The canonical SMILES for 2-[hydroxy(propyl)amino]butanoic acid;prop-2-en-1-amine is C=CCN.CCCN(O)C(CC)C(=O)O.
What is the InChIKey of 2-[hydroxy(propyl)amino]butanoic acid;prop-2-en-1-amine?
The InChIKey is SHOXQQIMDQXYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3.C3H7N/c1-3-5-8(11)6(4-2)7(9)10;1-2-3-4/h6,11H,3-5H2,1-2H3,(H,9,10);2H,1,3-4H2.
What are the key properties of 2-[hydroxy(propyl)amino]butanoic acid;prop-2-en-1-amine?
2-[hydroxy(propyl)amino]butanoic acid;prop-2-en-1-amine has a molecular weight of 218.30 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(propyl)amino]butanoic acid;prop-2-en-1-amine is sourced from PubChem (CID 87752682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).