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

C15H19N3O2 — CID 120510466

IUPAC(2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
SMILESCC(C)[C@H](NCc1cnn(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C15H19N3O2/c1-11(2)14(15(19)20)16-8-12-9-17-18(10-12)13-6-4-3-5-7-13/h3-7,9-11,14,16H,8H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyXVVRNGYQXYGTNW-AWEZNQCLSA-N
MW273.34 g/mol
LogP2.07
Rot. Bonds6

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

(2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid (PubChem CID 120510466) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
PubChem CID120510466
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
SMILESCC(C)[C@H](NCc1cnn(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C15H19N3O2/c1-11(2)14(15(19)20)16-8-12-9-17-18(10-12)13-6-4-3-5-7-13/h3-7,9-11,14,16H,8H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyXVVRNGYQXYGTNW-AWEZNQCLSA-N
XLogP2.07
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[1-(4-bromophenyl)pyrazol-4-yl]methylamino]-3-methylbutanoic acid
CID 120913346
2-[(1-phenylpyrazol-4-yl)methylamino]pentanoic acid
CID 43631537
2-[(1-phenylpyrazol-4-yl)methylamino]-N-propylpropanamide
CID 43225383
2-(4-methylphenyl)-2-[(1-phenylpyrazol-4-yl)methylamino]acetic acid
CID 86784996
N-[(1-phenylpyrazol-4-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 60718562
(2R)-2-amino-3-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 79012304
3-(ethylamino)-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 62838193
N-[(1-phenylpyrazol-4-yl)methyl]hexan-2-amine
CID 62196925
1-[(2R)-1-hydroxypropan-2-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 94029140
(2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 94024990
3-amino-N-[(1-phenylpyrazol-4-yl)methyl]butanamide;hydrochloride
CID 119699560
4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide
CID 24609791

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid (CID 120510466) is (2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid is CC(C)[C@H](NCc1cnn(-c2ccccc2)c1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid?
The InChIKey is XVVRNGYQXYGTNW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11(2)14(15(19)20)16-8-12-9-17-18(10-12)13-6-4-3-5-7-13/h3-7,9-11,14,16H,8H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid?
(2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid is sourced from PubChem (CID 120510466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).