(2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid

C17H19N3O3 — CID 68875961

IUPAC(2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid
SMILESO=C(CNCc1ccccn1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H19N3O3/c21-16(12-18-11-14-8-4-5-9-19-14)20-15(17(22)23)10-13-6-2-1-3-7-13/h1-9,15,18H,10-12H2,(H,20,21)(H,22,23)/t15-/m0/s1
InChIKeyXMKWHYMGQCTNEH-HNNXBMFYSA-N
MW313.36 g/mol
LogP0.98
Rot. Bonds8

About (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid

(2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid (PubChem CID 68875961) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid
PubChem CID68875961
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid
SMILESO=C(CNCc1ccccn1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H19N3O3/c21-16(12-18-11-14-8-4-5-9-19-14)20-15(17(22)23)10-13-6-2-1-3-7-13/h1-9,15,18H,10-12H2,(H,20,21)(H,22,23)/t15-/m0/s1
InChIKeyXMKWHYMGQCTNEH-HNNXBMFYSA-N
XLogP0.98
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate
CID 68875721
2-(propanoylamino)-3-pyridin-2-ylpropanoic acid
CID 141086627
N-(2-phenylethyl)-2-(pyridin-2-ylmethylamino)acetamide
CID 108999079
(2S)-2-(carboxyamino)-3-pyridin-2-ylpropanoic acid
CID 90150229
benzyl-dihydroxy-[2-oxo-3-(pyridin-2-ylmethylamino)propyl]phosphanium
CID 57260915
2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid
CID 86010429
3-phenyl-2-[(2-pyridin-4-ylacetyl)amino]propanoic acid
CID 16785065
(3R)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 177371631
(2S)-2-[[2-(2-methoxyethylamino)acetyl]amino]-3-phenylpropanoic acid
CID 79280917
3-hydroxy-2-(3-pyridin-2-ylpropanoylamino)propanoic acid
CID 114289566
(2R)-3-phenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 103804335
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid (CID 68875961) is (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid is O=C(CNCc1ccccn1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid?
The InChIKey is XMKWHYMGQCTNEH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-16(12-18-11-14-8-4-5-9-19-14)20-15(17(22)23)10-13-6-2-1-3-7-13/h1-9,15,18H,10-12H2,(H,20,21)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid?
(2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid has a molecular weight of 313.36 g/mol, XLogP of 0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid is sourced from PubChem (CID 68875961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).