(2S)-2-amino-3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid

C16H21N3O3 — CID 172529904

IUPAC(2S)-2-amino-3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid
SMILESCC(C)(O)Cn1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)cn1
InChIInChI=1S/C16H21N3O3/c1-16(2,22)10-19-9-13(8-18-19)12-5-3-11(4-6-12)7-14(17)15(20)21/h3-6,8-9,14,22H,7,10,17H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyJGSOIEARMYXAIR-AWEZNQCLSA-N
MW303.36 g/mol
LogP1.28
Rot. Bonds6

About (2S)-2-amino-3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid (PubChem CID 172529904) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid
PubChem CID172529904
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(2S)-2-amino-3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid
SMILESCC(C)(O)Cn1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)cn1
InChIInChI=1S/C16H21N3O3/c1-16(2,22)10-19-9-13(8-18-19)12-5-3-11(4-6-12)7-14(17)15(20)21/h3-6,8-9,14,22H,7,10,17H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyJGSOIEARMYXAIR-AWEZNQCLSA-N
XLogP1.28
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid;hydrochloride
CID 70131876
1-[4-[4-(2-fluorophenyl)phenyl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 166320415
(2S)-2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 70052884
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 19094367
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
(2R)-2-amino-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 131872302
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid;hydrochloride
CID 70052889
sodium;(2S)-2-amino-3-(4-methylphenyl)propanoic acid;hydroxide
CID 160538956
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
3-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]methyl]-N-methyl-2H-indazole-5-carboxamide
CID 118959791
(2S)-2-amino-3-phenylpropanoic acid;1,1'-biphenyl
CID 67133421

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid (CID 172529904) is (2S)-2-amino-3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid is CC(C)(O)Cn1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)cn1.
What is the InChIKey of (2S)-2-amino-3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid?
The InChIKey is JGSOIEARMYXAIR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16(2,22)10-19-9-13(8-18-19)12-5-3-11(4-6-12)7-14(17)15(20)21/h3-6,8-9,14,22H,7,10,17H2,1-2H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid has a molecular weight of 303.36 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 172529904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).