(2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate

C16H17NO2 — CID 29061373

IUPAC(2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate
SMILES[NH3+]C[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]
InChIInChI=1S/C16H17NO2/c17-11-15(16(18)19)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m0/s1
InChIKeyLGXCBYBDNGJBSO-HNNXBMFYSA-N
MW255.32 g/mol
LogP0.50
Rot. Bonds5

About (2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate

(2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate (PubChem CID 29061373) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate
PubChem CID29061373
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate
SMILES[NH3+]C[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]
InChIInChI=1S/C16H17NO2/c17-11-15(16(18)19)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m0/s1
InChIKeyLGXCBYBDNGJBSO-HNNXBMFYSA-N
XLogP0.50
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate
CID 29061370
(2S)-2-[[[(1R)-1-aminoethyl]-oxidophosphoryl]methyl]-3-(4-phenylphenyl)propanoate
CID 176862423
(2R)-2-(aminomethyl)-3-(4-phenylphenyl)propanoic acid
CID 29061371
(2R)-2-(azaniumylmethyl)-3-pyridin-4-ylpropanoate
CID 42079758
(2R)-2-[(4-phenylphenyl)methyl]butanediamide
CID 154379119
2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde
CID 21117113
(4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one
CID 163649343
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
3-bromo-4-(4-phenylphenyl)butan-2-one
CID 62393399
(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid;hydrochloride
CID 70131876
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
(2R)-4-phenyl-2-[(4-phenylphenyl)methyl]pentanoic acid
CID 142061345

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate?
The IUPAC name of (2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate (CID 29061373) is (2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for (2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate?
The canonical SMILES for (2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate is [NH3+]C[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate?
The InChIKey is LGXCBYBDNGJBSO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17NO2/c17-11-15(16(18)19)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate?
(2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate has a molecular weight of 255.32 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 29061373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).