2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid

C16H19N3O3 — CID 120696756

IUPAC2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid
SMILESC[C@H](C(=O)Nc1cnn(C(C)(C)C(=O)O)c1)c1ccccc1
InChIInChI=1S/C16H19N3O3/c1-11(12-7-5-4-6-8-12)14(20)18-13-9-17-19(10-13)16(2,3)15(21)22/h4-11H,1-3H3,(H,18,20)(H,21,22)/t11-/m0/s1
InChIKeyYLJPFXXKPPUPIC-NSHDSACASA-N
MW301.35 g/mol
LogP2.44
Rot. Bonds5

About 2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid

2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid (PubChem CID 120696756) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid
PubChem CID120696756
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid
SMILESC[C@H](C(=O)Nc1cnn(C(C)(C)C(=O)O)c1)c1ccccc1
InChIInChI=1S/C16H19N3O3/c1-11(12-7-5-4-6-8-12)14(20)18-13-9-17-19(10-13)16(2,3)15(21)22/h4-11H,1-3H3,(H,18,20)(H,21,22)/t11-/m0/s1
InChIKeyYLJPFXXKPPUPIC-NSHDSACASA-N
XLogP2.44
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(1-benzofuran-2-yl)propanoylamino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697344
2-[4-[[2-(3-chlorophenyl)-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696485
2-[4-(2,3-dimethylpentanoylamino)pyrazol-1-yl]-2-methylpropanoic acid
CID 120697322
2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid
CID 120696215
2-[4-[(2-methoxy-2-phenylpropanoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696536
2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid
CID 120696798
2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696404
2-[4-[(4-tert-butylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696583
2-[4-[[3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696694
2-[4-[[2-(methoxymethyl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696342
2-methyl-2-[4-[(4-methylbenzoyl)amino]pyrazol-1-yl]propanoic acid
CID 120696431
2-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid
CID 120696216

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid (CID 120696756) is 2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid is C[C@H](C(=O)Nc1cnn(C(C)(C)C(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid?
The InChIKey is YLJPFXXKPPUPIC-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N3O3/c1-11(12-7-5-4-6-8-12)14(20)18-13-9-17-19(10-13)16(2,3)15(21)22/h4-11H,1-3H3,(H,18,20)(H,21,22)/t11-/m0/s1.
What are the key properties of 2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid has a molecular weight of 301.35 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 120696756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).