(2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid

C19H25N3O3 — CID 124695907

IUPAC(2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)NC[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H25N3O3/c1-19(2,3)16-11-15(22(4)21-16)17(23)20-12-14(18(24)25)10-13-8-6-5-7-9-13/h5-9,11,14H,10,12H2,1-4H3,(H,20,23)(H,24,25)/t14-/m0/s1
InChIKeyFIPYHFSESNSVNY-AWEZNQCLSA-N
MW343.43 g/mol
LogP2.39
Rot. Bonds6

About (2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid

(2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid (PubChem CID 124695907) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid
PubChem CID124695907
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)NC[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H25N3O3/c1-19(2,3)16-11-15(22(4)21-16)17(23)20-12-14(18(24)25)10-13-8-6-5-7-9-13/h5-9,11,14H,10,12H2,1-4H3,(H,20,23)(H,24,25)/t14-/m0/s1
InChIKeyFIPYHFSESNSVNY-AWEZNQCLSA-N
XLogP2.39
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid
CID 119254613
2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 119233638
2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245404
3-tert-butyl-N-(2,4-dimethylpentyl)-1-methylpyrazole-5-carboxamide
CID 166375628
3-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide
CID 110908840
3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 119249467
3-tert-butyl-N-[2-(4-fluorophenyl)propyl]-1-methylpyrazole-5-carboxamide
CID 110279589
2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid
CID 119233647
N-(2-aminoethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 119384846
2-benzyl-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 119233443
2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
CID 119233623
2-benzyl-3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119234070

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid (CID 124695907) is (2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid is Cn1nc(C(C)(C)C)cc1C(=O)NC[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid?
The InChIKey is FIPYHFSESNSVNY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-19(2,3)16-11-15(22(4)21-16)17(23)20-12-14(18(24)25)10-13-8-6-5-7-9-13/h5-9,11,14H,10,12H2,1-4H3,(H,20,23)(H,24,25)/t14-/m0/s1.
What are the key properties of (2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid?
(2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid has a molecular weight of 343.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 124695907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).