2-[(4-tert-butylbenzoyl)amino]-2-methyl-5-(1-methylpyrazol-4-yl)pentanoic acid

C21H29N3O3 — CID 167119422

IUPAC2-[(4-tert-butylbenzoyl)amino]-2-methyl-5-(1-methylpyrazol-4-yl)pentanoic acid
SMILESCn1cc(CCCC(C)(NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)cn1
InChIInChI=1S/C21H29N3O3/c1-20(2,3)17-10-8-16(9-11-17)18(25)23-21(4,19(26)27)12-6-7-15-13-22-24(5)14-15/h8-11,13-14H,6-7,12H2,1-5H3,(H,23,25)(H,26,27)
InChIKeyPCDGDKVQMQIGDI-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.31
Rot. Bonds7

About 2-[(4-tert-butylbenzoyl)amino]-2-methyl-5-(1-methylpyrazol-4-yl)pentanoic acid

2-[(4-tert-butylbenzoyl)amino]-2-methyl-5-(1-methylpyrazol-4-yl)pentanoic acid (PubChem CID 167119422) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-2-methyl-5-(1-methylpyrazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name2-[(4-tert-butylbenzoyl)amino]-2-methyl-5-(1-methylpyrazol-4-yl)pentanoic acid
PubChem CID167119422
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-[(4-tert-butylbenzoyl)amino]-2-methyl-5-(1-methylpyrazol-4-yl)pentanoic acid
SMILESCn1cc(CCCC(C)(NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)cn1
InChIInChI=1S/C21H29N3O3/c1-20(2,3)17-10-8-16(9-11-17)18(25)23-21(4,19(26)27)12-6-7-15-13-22-24(5)14-15/h8-11,13-14H,6-7,12H2,1-5H3,(H,23,25)(H,26,27)
InChIKeyPCDGDKVQMQIGDI-UHFFFAOYSA-N
XLogP3.31
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]butanoic acid
CID 119199294
2-methyl-5-(1-methylpyrazol-4-yl)pentan-2-ol
CID 164967779
3-(4-tert-butylphenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 72909535
2-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-enoic acid
CID 103005142
N-ethyl-6-[3-(1-methylpyrazol-4-yl)propylamino]pyridine-3-carboxamide
CID 135096608
6-[3-(1-methylpyrazol-4-yl)propylamino]pyridine-2-carboxylic acid
CID 122047981
2,2-dimethyl-6-(1-methylpyrazol-4-yl)hexan-3-one
CID 64505015
2-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoic acid
CID 78969503
2-[4-[(4-tert-butylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696583
2-(aminomethyl)-4-(1-methylpyrazol-4-yl)-2-phenylbutanoic acid
CID 106489399
4-hydroxy-3-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 103951812
6-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 112731793

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-2-methyl-5-(1-methylpyrazol-4-yl)pentanoic acid?
The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-2-methyl-5-(1-methylpyrazol-4-yl)pentanoic acid (CID 167119422) is 2-[(4-tert-butylbenzoyl)amino]-2-methyl-5-(1-methylpyrazol-4-yl)pentanoic acid.
What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-2-methyl-5-(1-methylpyrazol-4-yl)pentanoic acid?
The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-2-methyl-5-(1-methylpyrazol-4-yl)pentanoic acid is Cn1cc(CCCC(C)(NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)cn1.
What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-2-methyl-5-(1-methylpyrazol-4-yl)pentanoic acid?
The InChIKey is PCDGDKVQMQIGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-20(2,3)17-10-8-16(9-11-17)18(25)23-21(4,19(26)27)12-6-7-15-13-22-24(5)14-15/h8-11,13-14H,6-7,12H2,1-5H3,(H,23,25)(H,26,27).
What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-2-methyl-5-(1-methylpyrazol-4-yl)pentanoic acid?
2-[(4-tert-butylbenzoyl)amino]-2-methyl-5-(1-methylpyrazol-4-yl)pentanoic acid has a molecular weight of 371.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylbenzoyl)amino]-2-methyl-5-(1-methylpyrazol-4-yl)pentanoic acid is sourced from PubChem (CID 167119422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).