2-[(3-methylphenyl)methyl]-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid

C18H23N3O3 — CID 119242821

IUPAC2-[(3-methylphenyl)methyl]-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
SMILESCc1cccc(CC(CNC(=O)c2ccn(C(C)C)n2)C(=O)O)c1
InChIInChI=1S/C18H23N3O3/c1-12(2)21-8-7-16(20-21)17(22)19-11-15(18(23)24)10-14-6-4-5-13(3)9-14/h4-9,12,15H,10-11H2,1-3H3,(H,19,22)(H,23,24)
InChIKeySXLTVUBHTSWZLC-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.45
Rot. Bonds7

About 2-[(3-methylphenyl)methyl]-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid

2-[(3-methylphenyl)methyl]-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid (PubChem CID 119242821) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
PubChem CID119242821
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-[(3-methylphenyl)methyl]-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
SMILESCc1cccc(CC(CNC(=O)c2ccn(C(C)C)n2)C(=O)O)c1
InChIInChI=1S/C18H23N3O3/c1-12(2)21-8-7-16(20-21)17(22)19-11-15(18(23)24)10-14-6-4-5-13(3)9-14/h4-9,12,15H,10-11H2,1-3H3,(H,19,22)(H,23,24)
InChIKeySXLTVUBHTSWZLC-UHFFFAOYSA-N
XLogP2.45
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 119233443
2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243155
2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 122107909
2-[[[4-(dimethylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526723
2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243123
2-[[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243382
2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526712
2-[(3-methylphenyl)methyl]-3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoic acid
CID 120526736
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242795
2-[[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243014

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid (CID 119242821) is 2-[(3-methylphenyl)methyl]-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid is Cc1cccc(CC(CNC(=O)c2ccn(C(C)C)n2)C(=O)O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid?
The InChIKey is SXLTVUBHTSWZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12(2)21-8-7-16(20-21)17(22)19-11-15(18(23)24)10-14-6-4-5-13(3)9-14/h4-9,12,15H,10-11H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 2-[(3-methylphenyl)methyl]-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid?
2-[(3-methylphenyl)methyl]-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119242821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).