(2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid

C16H17N3O3 — CID 146352515

IUPAC(2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(C(=O)NCc2ccncc2)cc1)C(=O)O
InChIInChI=1S/C16H17N3O3/c17-14(16(21)22)9-11-1-3-13(4-2-11)15(20)19-10-12-5-7-18-8-6-12/h1-8,14H,9-10,17H2,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKeyRBHBMODSCXBPJW-AWEZNQCLSA-N
MW299.33 g/mol
LogP0.97
Rot. Bonds6

About (2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid

(2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid (PubChem CID 146352515) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid
PubChem CID146352515
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(C(=O)NCc2ccncc2)cc1)C(=O)O
InChIInChI=1S/C16H17N3O3/c17-14(16(21)22)9-11-1-3-13(4-2-11)15(20)19-10-12-5-7-18-8-6-12/h1-8,14H,9-10,17H2,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKeyRBHBMODSCXBPJW-AWEZNQCLSA-N
XLogP0.97
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 61148298
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
N-benzylpyridine-4-carboxamide;hydrochloride
CID 110755427
(2S)-2-amino-3-[4-(pyridin-3-ylcarbamoyl)phenyl]propanoic acid
CID 146352508
2-amino-3-[4-(hydrazinylmethyl)phenyl]propanoic acid
CID 23653351
N-[[4-(bromomethyl)phenyl]methyl]pyridine-4-carboxamide
CID 107233792
(2S)-2-amino-6-oxo-6-(pyridin-4-ylmethylamino)hexanoic acid
CID 146352909
1-N-(2-methoxyethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109045098
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802
(3S)-3-amino-2-oxo-4-pyridin-4-ylbutanoic acid
CID 169109798
4-[methyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)benzamide
CID 900511
4-(pyrazol-1-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 18136267

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid (CID 146352515) is (2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid is N[C@@H](Cc1ccc(C(=O)NCc2ccncc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid?
The InChIKey is RBHBMODSCXBPJW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17N3O3/c17-14(16(21)22)9-11-1-3-13(4-2-11)15(20)19-10-12-5-7-18-8-6-12/h1-8,14H,9-10,17H2,(H,19,20)(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid has a molecular weight of 299.33 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid is sourced from PubChem (CID 146352515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).