(2S)-2-(methylazaniumyl)-3-phenylpropanoate

C10H13NO2 — CID 6951134

IUPAC(2S)-2-(methylazaniumyl)-3-phenylpropanoate
SMILESC[NH2+][C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeySCIFESDRCALIIM-VIFPVBQESA-N
MW179.22 g/mol
LogP-1.46
Rot. Bonds4

About (2S)-2-(methylazaniumyl)-3-phenylpropanoate

(2S)-2-(methylazaniumyl)-3-phenylpropanoate (PubChem CID 6951134) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (2S)-2-(methylazaniumyl)-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-(methylazaniumyl)-3-phenylpropanoate
PubChem CID6951134
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(2S)-2-(methylazaniumyl)-3-phenylpropanoate
SMILESC[NH2+][C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeySCIFESDRCALIIM-VIFPVBQESA-N
XLogP-1.46
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-1.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

disodium;2-benzylpropanedioate
CID 141289309
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
2-hydroxy-3-phenylpropanoate;tetramethylazanium
CID 19018133
(2S)-2,3-diphenylpropanoate
CID 6993748
potassium 2-amino-3-phenylpropanoate
CID 23692488
copper bis((2S)-2-amino-3-phenylpropanoate)
CID 12989540
(2S)-2-(benzylazaniumyl)pentanedioate
CID 86295075
(2S)-2-(dihydroxyamino)-3-phenylpropanoate
CID 46878439
(2S,3S)-3-azaniumyl-2-hydroxy-4-phenylbutanoate
CID 41097833
methyl(1-phenylpropan-2-yl)azanium
CID 5250834
(2S)-2-cyano-3-phenylpropanoate
CID 6928308
(2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate
CID 8022878

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylazaniumyl)-3-phenylpropanoate?
The IUPAC name of (2S)-2-(methylazaniumyl)-3-phenylpropanoate (CID 6951134) is (2S)-2-(methylazaniumyl)-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-(methylazaniumyl)-3-phenylpropanoate?
The canonical SMILES for (2S)-2-(methylazaniumyl)-3-phenylpropanoate is C[NH2+][C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-(methylazaniumyl)-3-phenylpropanoate?
The InChIKey is SCIFESDRCALIIM-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1.
What are the key properties of (2S)-2-(methylazaniumyl)-3-phenylpropanoate?
(2S)-2-(methylazaniumyl)-3-phenylpropanoate has a molecular weight of 179.22 g/mol, XLogP of -1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylazaniumyl)-3-phenylpropanoate is sourced from PubChem (CID 6951134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).