2-[[(E)-but-2-enyl]amino]acetic acid;hydrochloride

C6H12ClNO2 — CID 19364761

IUPAC2-[[(E)-but-2-enyl]amino]acetic acid;hydrochloride
SMILESC/C=C/CNCC(=O)O.Cl
InChIInChI=1S/C6H11NO2.ClH/c1-2-3-4-7-5-6(8)9;/h2-3,7H,4-5H2,1H3,(H,8,9);1H/b3-2+;
InChIKeyQNISVNANFPJFCY-SQQVDAMQSA-N
MW165.62 g/mol
LogP0.66
Rot. Bonds4

About 2-[[(E)-but-2-enyl]amino]acetic acid;hydrochloride

2-[[(E)-but-2-enyl]amino]acetic acid;hydrochloride (PubChem CID 19364761) has the molecular formula C6H12ClNO2 and a molecular weight of 165.62 g/mol. Its IUPAC name is 2-[[(E)-but-2-enyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[(E)-but-2-enyl]amino]acetic acid;hydrochloride
PubChem CID19364761
Molecular FormulaC6H12ClNO2
Molecular Weight165.62 g/mol
Exact Mass165.06
IUPAC Name2-[[(E)-but-2-enyl]amino]acetic acid;hydrochloride
SMILESC/C=C/CNCC(=O)O.Cl
InChIInChI=1S/C6H11NO2.ClH/c1-2-3-4-7-5-6(8)9;/h2-3,7H,4-5H2,1H3,(H,8,9);1H/b3-2+;
InChIKeyQNISVNANFPJFCY-SQQVDAMQSA-N
XLogP0.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-but-2-enyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[(E)-but-2-enyl]amino]acetic acid;hydrochloride (CID 19364761) is 2-[[(E)-but-2-enyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[(E)-but-2-enyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[(E)-but-2-enyl]amino]acetic acid;hydrochloride is C/C=C/CNCC(=O)O.Cl.
What is the InChIKey of 2-[[(E)-but-2-enyl]amino]acetic acid;hydrochloride?
The InChIKey is QNISVNANFPJFCY-SQQVDAMQSA-N. The full InChI is InChI=1S/C6H11NO2.ClH/c1-2-3-4-7-5-6(8)9;/h2-3,7H,4-5H2,1H3,(H,8,9);1H/b3-2+;.
What are the key properties of 2-[[(E)-but-2-enyl]amino]acetic acid;hydrochloride?
2-[[(E)-but-2-enyl]amino]acetic acid;hydrochloride has a molecular weight of 165.62 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-enyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 19364761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).