2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid

C19H25N3O3 — CID 119233623

IUPAC2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
SMILESCc1nn(C)c(C)c1C(C)C(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H25N3O3/c1-12(17-13(2)21-22(4)14(17)3)18(23)20-11-16(19(24)25)10-15-8-6-5-7-9-15/h5-9,12,16H,10-11H2,1-4H3,(H,20,23)(H,24,25)
InChIKeyUYKRWUUJBVWESL-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.20
Rot. Bonds7

About 2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid

2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid (PubChem CID 119233623) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
PubChem CID119233623
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
SMILESCc1nn(C)c(C)c1C(C)C(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H25N3O3/c1-12(17-13(2)21-22(4)14(17)3)18(23)20-11-16(19(24)25)10-15-8-6-5-7-9-15/h5-9,12,16H,10-11H2,1-4H3,(H,20,23)(H,24,25)
InChIKeyUYKRWUUJBVWESL-UHFFFAOYSA-N
XLogP2.20
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 119233638
N-prop-2-ynyl-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 71935380
(2R)-N-prop-2-ynyl-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95348451
(2R)-N-[(2-methoxyphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 94796021
2-(naphthalen-2-ylmethyl)-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 119245426
(2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid
CID 124695907
2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 122107909
2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid
CID 119234020
2-benzyl-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 119233443
2-benzyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid
CID 119233917
2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
CID 119223550
2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid
CID 119233768

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid?
The IUPAC name of 2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid (CID 119233623) is 2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid is Cc1nn(C)c(C)c1C(C)C(=O)NCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid?
The InChIKey is UYKRWUUJBVWESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-12(17-13(2)21-22(4)14(17)3)18(23)20-11-16(19(24)25)10-15-8-6-5-7-9-15/h5-9,12,16H,10-11H2,1-4H3,(H,20,23)(H,24,25).
What are the key properties of 2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid?
2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid has a molecular weight of 343.43 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 119233623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).