(2S)-2-azaniumyl-3-phenylpropanoate

C9H11NO2 — CID 6925665

💊View drug profile → phenylalanine
IUPAC(2S)-2-azaniumyl-3-phenylpropanoate
SMILES[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
InChIKeyCOLNVLDHVKWLRT-QMMMGPOBSA-N
MW165.19 g/mol
LogP-1.41
Rot. Bonds3

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

(2S)-2-azaniumyl-3-phenylpropanoate (PubChem CID 6925665) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-phenylpropanoate
PubChem CID6925665
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name(2S)-2-azaniumyl-3-phenylpropanoate
SMILES[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
InChIKeyCOLNVLDHVKWLRT-QMMMGPOBSA-N
XLogP-1.41
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
CID 139195737
(2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate
CID 139060676
(2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate
CID 7085768
(2R)-2-azaniumyl-3-(4-iodophenyl)propanoate
CID 7047041
(2R)-3-(4-aminophenyl)-2-azaniumylpropanoate
CID 7135682
(2S,3S)-3-azaniumyl-2-hydroxy-4-phenylbutanoate
CID 41097833
(2R)-2-azaniumyl-3-(4-chlorophenyl)propanoate
CID 6918890
(2S)-2,3-diphenylpropanoate
CID 6993748
(2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate
CID 59658366
(2R)-2-azaniumyl-5-phenylpentanoate
CID 6993755
2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate
CID 6992303
disodium;2-benzylpropanedioate
CID 141289309

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-phenylpropanoate?
The IUPAC name of (2S)-2-azaniumyl-3-phenylpropanoate (CID 6925665) is (2S)-2-azaniumyl-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-phenylpropanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-phenylpropanoate is [NH3+][C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-phenylpropanoate?
The InChIKey is COLNVLDHVKWLRT-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-phenylpropanoate?
(2S)-2-azaniumyl-3-phenylpropanoate has a molecular weight of 165.19 g/mol, XLogP of -1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-phenylpropanoate is sourced from PubChem (CID 6925665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).