(3S)-3-(4-methoxyphenyl)-5-oxo-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanoic acid

C19H25N3O4 — CID 100816255

IUPAC(3S)-3-(4-methoxyphenyl)-5-oxo-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)CC(=O)NCc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C19H25N3O4/c1-12-17(13(2)22(3)21-12)11-20-18(23)9-15(10-19(24)25)14-5-7-16(26-4)8-6-14/h5-8,15H,9-11H2,1-4H3,(H,20,23)(H,24,25)/t15-/m0/s1
InChIKeyCUDYUFJFLFZTPZ-HNNXBMFYSA-N
MW359.43 g/mol
LogP2.31
Rot. Bonds8

About (3S)-3-(4-methoxyphenyl)-5-oxo-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanoic acid

(3S)-3-(4-methoxyphenyl)-5-oxo-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanoic acid (PubChem CID 100816255) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (3S)-3-(4-methoxyphenyl)-5-oxo-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-methoxyphenyl)-5-oxo-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanoic acid
PubChem CID100816255
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(3S)-3-(4-methoxyphenyl)-5-oxo-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)CC(=O)NCc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C19H25N3O4/c1-12-17(13(2)22(3)21-12)11-20-18(23)9-15(10-19(24)25)14-5-7-16(26-4)8-6-14/h5-8,15H,9-11H2,1-4H3,(H,20,23)(H,24,25)/t15-/m0/s1
InChIKeyCUDYUFJFLFZTPZ-HNNXBMFYSA-N
XLogP2.31
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(4-methoxyphenyl)-5-oxo-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanoic acid with MolForge

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Related Compounds

N-[bis(4-methoxyphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 35091912
2-(3-methoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 110731154
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950637
3,5-dimethoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 19282242
phenyl N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamate
CID 79036776
methyl N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamate
CID 110731133
2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 79237772
4-methoxy-N-[2-[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111952258
1-(4-methoxyphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105095428
3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid
CID 43360913
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 134057490
2-(4-methoxyphenyl)-2-methyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide
CID 110446439

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methoxyphenyl)-5-oxo-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanoic acid?
The IUPAC name of (3S)-3-(4-methoxyphenyl)-5-oxo-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanoic acid (CID 100816255) is (3S)-3-(4-methoxyphenyl)-5-oxo-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanoic acid.
What is the SMILES notation for (3S)-3-(4-methoxyphenyl)-5-oxo-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanoic acid?
The canonical SMILES for (3S)-3-(4-methoxyphenyl)-5-oxo-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanoic acid is COc1ccc([C@H](CC(=O)O)CC(=O)NCc2c(C)nn(C)c2C)cc1.
What is the InChIKey of (3S)-3-(4-methoxyphenyl)-5-oxo-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanoic acid?
The InChIKey is CUDYUFJFLFZTPZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-12-17(13(2)22(3)21-12)11-20-18(23)9-15(10-19(24)25)14-5-7-16(26-4)8-6-14/h5-8,15H,9-11H2,1-4H3,(H,20,23)(H,24,25)/t15-/m0/s1.
What are the key properties of (3S)-3-(4-methoxyphenyl)-5-oxo-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanoic acid?
(3S)-3-(4-methoxyphenyl)-5-oxo-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanoic acid has a molecular weight of 359.43 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methoxyphenyl)-5-oxo-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanoic acid is sourced from PubChem (CID 100816255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).