[1-carboxy-2-(4-methylphenyl)ethyl]azanium

C10H14NO2+ — CID 59236931

IUPAC[1-carboxy-2-(4-methylphenyl)ethyl]azanium
SMILESCc1ccc(CC([NH3+])C(=O)O)cc1
InChIInChI=1S/C10H13NO2/c1-7-2-4-8(5-3-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/p+1
InChIKeyDQLHSFUMICQIMB-UHFFFAOYSA-O
MW180.23 g/mol
LogP0.23
Rot. Bonds3

About [1-carboxy-2-(4-methylphenyl)ethyl]azanium

[1-carboxy-2-(4-methylphenyl)ethyl]azanium (PubChem CID 59236931) has the molecular formula C10H14NO2+ and a molecular weight of 180.23 g/mol. Its IUPAC name is [1-carboxy-2-(4-methylphenyl)ethyl]azanium.

Molecular Properties

Compound Name[1-carboxy-2-(4-methylphenyl)ethyl]azanium
PubChem CID59236931
Molecular FormulaC10H14NO2+
Molecular Weight180.23 g/mol
Exact Mass180.10
IUPAC Name[1-carboxy-2-(4-methylphenyl)ethyl]azanium
SMILESCc1ccc(CC([NH3+])C(=O)O)cc1
InChIInChI=1S/C10H13NO2/c1-7-2-4-8(5-3-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/p+1
InChIKeyDQLHSFUMICQIMB-UHFFFAOYSA-O
XLogP0.23
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(2S)-2-azaniumyl-2-carboxyethyl]benzenesulfonate
CID 139070285
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
sodium;(2S)-2-amino-3-(4-methylphenyl)propanoic acid;hydroxide
CID 160538956
2-(iodomethyl)-3-(4-methylphenyl)propanoic acid
CID 11779777
[(1S,2R)-2-[4-[(2S)-2-azaniumyl-2-carboxyethyl]phenyl]-1-carboxy-2-hydroxyethyl]azanium dichloride
CID 146170359
[1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium
CID 20769065
2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid
CID 79418377
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride
CID 24832839
5-hydroxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 79419105
2-[bis(phosphanyl)phosphanylamino]-3-(4-methylphenyl)propanoic acid
CID 59607691
2-(4-ethylphenyl)-3-(4-methylphenyl)propanoic acid
CID 82092601

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-2-(4-methylphenyl)ethyl]azanium?
The IUPAC name of [1-carboxy-2-(4-methylphenyl)ethyl]azanium (CID 59236931) is [1-carboxy-2-(4-methylphenyl)ethyl]azanium.
What is the SMILES notation for [1-carboxy-2-(4-methylphenyl)ethyl]azanium?
The canonical SMILES for [1-carboxy-2-(4-methylphenyl)ethyl]azanium is Cc1ccc(CC([NH3+])C(=O)O)cc1.
What is the InChIKey of [1-carboxy-2-(4-methylphenyl)ethyl]azanium?
The InChIKey is DQLHSFUMICQIMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13NO2/c1-7-2-4-8(5-3-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/p+1.
What are the key properties of [1-carboxy-2-(4-methylphenyl)ethyl]azanium?
[1-carboxy-2-(4-methylphenyl)ethyl]azanium has a molecular weight of 180.23 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-2-(4-methylphenyl)ethyl]azanium is sourced from PubChem (CID 59236931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).