3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride

C10H15ClN2O3 — CID 70585581

IUPAC3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride
SMILESC[C@H](N)C(=O)NC1C=C(C(=O)O)C=CC1.Cl
InChIInChI=1S/C10H14N2O3.ClH/c1-6(11)9(13)12-8-4-2-3-7(5-8)10(14)15;/h2-3,5-6,8H,4,11H2,1H3,(H,12,13)(H,14,15);1H/t6-,8?;/m0./s1
InChIKeyCAUGSIDBLRGQMI-IHEARLNSSA-N
MW246.69 g/mol
LogP0.21
Rot. Bonds3

About 3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride

3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride (PubChem CID 70585581) has the molecular formula C10H15ClN2O3 and a molecular weight of 246.69 g/mol. Its IUPAC name is 3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride
PubChem CID70585581
Molecular FormulaC10H15ClN2O3
Molecular Weight246.69 g/mol
Exact Mass246.08
IUPAC Name3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride
SMILESC[C@H](N)C(=O)NC1C=C(C(=O)O)C=CC1.Cl
InChIInChI=1S/C10H14N2O3.ClH/c1-6(11)9(13)12-8-4-2-3-7(5-8)10(14)15;/h2-3,5-6,8H,4,11H2,1H3,(H,12,13)(H,14,15);1H/t6-,8?;/m0./s1
InChIKeyCAUGSIDBLRGQMI-IHEARLNSSA-N
XLogP0.21
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride?
The IUPAC name of 3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride (CID 70585581) is 3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride?
The canonical SMILES for 3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride is C[C@H](N)C(=O)NC1C=C(C(=O)O)C=CC1.Cl.
What is the InChIKey of 3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride?
The InChIKey is CAUGSIDBLRGQMI-IHEARLNSSA-N. The full InChI is InChI=1S/C10H14N2O3.ClH/c1-6(11)9(13)12-8-4-2-3-7(5-8)10(14)15;/h2-3,5-6,8H,4,11H2,1H3,(H,12,13)(H,14,15);1H/t6-,8?;/m0./s1.
What are the key properties of 3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride?
3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride has a molecular weight of 246.69 g/mol, XLogP of 0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-aminopropanoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 70585581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).