(2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid

C20H21N3O2 — CID 99779368

IUPAC(2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid
SMILESCc1nn(-c2ccccc2)cc1CN[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H21N3O2/c1-15-17(14-23(22-15)18-10-6-3-7-11-18)13-21-19(20(24)25)12-16-8-4-2-5-9-16/h2-11,14,19,21H,12-13H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyOMEFOAFMTGXHIB-IBGZPJMESA-N
MW335.41 g/mol
LogP2.97
Rot. Bonds7

About (2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid

(2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid (PubChem CID 99779368) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid
PubChem CID99779368
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid
SMILESCc1nn(-c2ccccc2)cc1CN[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H21N3O2/c1-15-17(14-23(22-15)18-10-6-3-7-11-18)13-21-19(20(24)25)12-16-8-4-2-5-9-16/h2-11,14,19,21H,12-13H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyOMEFOAFMTGXHIB-IBGZPJMESA-N
XLogP2.97
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid
CID 120510085
2-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]hexanoic acid
CID 120510270
(2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid
CID 46901840
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2S)-2-[(4-bromo-1-methylpyrazol-3-yl)methylamino]-3-phenylpropanoic acid
CID 166267203
2-[(2-chlorophenyl)methylamino]-3-phenylpropanoic acid
CID 14259182
2-(furan-2-yl)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]ethanol
CID 111470542
2-methyl-3-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]propan-1-ol
CID 110905987
(2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propanoic acid
CID 120511532
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
CID 44519951
CID 44519951
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-methyl-3-[(3-methyl-1-phenylpyrazol-4-yl)methyl]urea
CID 99823863

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid (CID 99779368) is (2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid is Cc1nn(-c2ccccc2)cc1CN[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid?
The InChIKey is OMEFOAFMTGXHIB-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21N3O2/c1-15-17(14-23(22-15)18-10-6-3-7-11-18)13-21-19(20(24)25)12-16-8-4-2-5-9-16/h2-11,14,19,21H,12-13H2,1H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid?
(2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid has a molecular weight of 335.41 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 99779368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).