2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid

C12H16N2O3 — CID 78966496

IUPAC2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid
SMILESC[C@@H](N)C(=O)NCCc1ccccc1C(=O)O
InChIInChI=1S/C12H16N2O3/c1-8(13)11(15)14-7-6-9-4-2-3-5-10(9)12(16)17/h2-5,8H,6-7,13H2,1H3,(H,14,15)(H,16,17)/t8-/m1/s1
InChIKeyTZSYCABATSPDEL-MRVPVSSYSA-N
MW236.27 g/mol
LogP0.39
Rot. Bonds5

About 2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid

2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid (PubChem CID 78966496) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid
PubChem CID78966496
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid
SMILESC[C@@H](N)C(=O)NCCc1ccccc1C(=O)O
InChIInChI=1S/C12H16N2O3/c1-8(13)11(15)14-7-6-9-4-2-3-5-10(9)12(16)17/h2-5,8H,6-7,13H2,1H3,(H,14,15)(H,16,17)/t8-/m1/s1
InChIKeyTZSYCABATSPDEL-MRVPVSSYSA-N
XLogP0.39
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[2-(but-2-enoylamino)ethyl]benzoic acid
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(2S)-2-amino-N-[2-(2-nitrophenyl)ethyl]propanamide;hydrochloride
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2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
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(2R)-2-amino-N-(3-phenylpropyl)propanamide;hydrochloride
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2-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]ethyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid (CID 78966496) is 2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid is C[C@@H](N)C(=O)NCCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid?
The InChIKey is TZSYCABATSPDEL-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(13)11(15)14-7-6-9-4-2-3-5-10(9)12(16)17/h2-5,8H,6-7,13H2,1H3,(H,14,15)(H,16,17)/t8-/m1/s1.
What are the key properties of 2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid?
2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 78966496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).