2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate

C11H14N2O3 — CID 6992303

IUPAC2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate
SMILES[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]
InChIInChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyGLUBLISJVJFHQS-VIFPVBQESA-N
MW222.24 g/mol
LogP-2.29
Rot. Bonds5

About 2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate

2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate (PubChem CID 6992303) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate
PubChem CID6992303
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate
SMILES[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]
InChIInChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyGLUBLISJVJFHQS-VIFPVBQESA-N
XLogP-2.29
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-2.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 23548413
(2S)-2-[[2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 6994675
2-[[2-[[(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetate
CID 7009664
[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 7408125
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 7014898
[1-[(2-azaniumyl-3-phenylpropanoyl)amino]-4-phenylbutan-2-yl]-trifluoroboranuide
CID 163421062
2-[[(2S)-2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoyl]amino]acetate chloride
CID 139055547
[(2R)-1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 6941331
[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11138497
[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium
CID 7015206
(2S,3S)-3-azaniumyl-2-hydroxy-4-phenylbutanoate
CID 41097833

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate?
The IUPAC name of 2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate (CID 6992303) is 2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate.
What is the SMILES notation for 2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate?
The canonical SMILES for 2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate is [NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate?
The InChIKey is GLUBLISJVJFHQS-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1.
What are the key properties of 2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate?
2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate has a molecular weight of 222.24 g/mol, XLogP of -2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate is sourced from PubChem (CID 6992303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).