(2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propanoic acid

C16H21N3O2 — CID 120511532

IUPAC(2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propanoic acid
SMILESCC(C)n1cc(CN[C@H](Cc2ccccc2)C(=O)O)cn1
InChIInChI=1S/C16H21N3O2/c1-12(2)19-11-14(10-18-19)9-17-15(16(20)21)8-13-6-4-3-5-7-13/h3-7,10-12,15,17H,8-9H2,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyDMGDMSSSPOVDCL-OAHLLOKOSA-N
MW287.36 g/mol
LogP2.25
Rot. Bonds7

About (2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propanoic acid

(2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propanoic acid (PubChem CID 120511532) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propanoic acid
PubChem CID120511532
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propanoic acid
SMILESCC(C)n1cc(CN[C@H](Cc2ccccc2)C(=O)O)cn1
InChIInChI=1S/C16H21N3O2/c1-12(2)19-11-14(10-18-19)9-17-15(16(20)21)8-13-6-4-3-5-7-13/h3-7,10-12,15,17H,8-9H2,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyDMGDMSSSPOVDCL-OAHLLOKOSA-N
XLogP2.25
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol
CID 104922922
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-2-amine
CID 61270976
(2R)-3-phenyl-2-[(4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 120511546
(2R)-3-phenyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]propanoic acid
CID 120511564
2-[(1-phenylpyrazol-4-yl)methylamino]pentanoic acid
CID 43631537
(2S)-2-[(4-bromo-1-methylpyrazol-3-yl)methylamino]-3-phenylpropanoic acid
CID 166267203
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120511483
(2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid
CID 99779368
(2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 70500330

Frequently Asked Questions

What is the IUPAC name of (2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propanoic acid?
The IUPAC name of (2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propanoic acid (CID 120511532) is (2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propanoic acid.
What is the SMILES notation for (2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propanoic acid?
The canonical SMILES for (2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propanoic acid is CC(C)n1cc(CN[C@H](Cc2ccccc2)C(=O)O)cn1.
What is the InChIKey of (2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propanoic acid?
The InChIKey is DMGDMSSSPOVDCL-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(2)19-11-14(10-18-19)9-17-15(16(20)21)8-13-6-4-3-5-7-13/h3-7,10-12,15,17H,8-9H2,1-2H3,(H,20,21)/t15-/m1/s1.
What are the key properties of (2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propanoic acid?
(2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-phenyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]propanoic acid is sourced from PubChem (CID 120511532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).