3-[3-(4-methoxyphenyl)butanoylamino]-2-methyl-2-phenylpropanoic acid

C21H25NO4 — CID 120701155

IUPAC3-[3-(4-methoxyphenyl)butanoylamino]-2-methyl-2-phenylpropanoic acid
SMILESCOc1ccc(C(C)CC(=O)NCC(C)(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H25NO4/c1-15(16-9-11-18(26-3)12-10-16)13-19(23)22-14-21(2,20(24)25)17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyNXGRJMMIRCIEPO-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.35
Rot. Bonds8

About 3-[3-(4-methoxyphenyl)butanoylamino]-2-methyl-2-phenylpropanoic acid

3-[3-(4-methoxyphenyl)butanoylamino]-2-methyl-2-phenylpropanoic acid (PubChem CID 120701155) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)butanoylamino]-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)butanoylamino]-2-methyl-2-phenylpropanoic acid
PubChem CID120701155
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name3-[3-(4-methoxyphenyl)butanoylamino]-2-methyl-2-phenylpropanoic acid
SMILESCOc1ccc(C(C)CC(=O)NCC(C)(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H25NO4/c1-15(16-9-11-18(26-3)12-10-16)13-19(23)22-14-21(2,20(24)25)17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyNXGRJMMIRCIEPO-UHFFFAOYSA-N
XLogP3.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-2-phenylpropanoic acid
CID 120700815
3-(4-methoxyphenyl)-N-(2-phenylethyl)butanamide
CID 110297227
3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120701007
3-[(4-methoxy-2-methylbenzoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701614
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-methoxyphenyl)butanamide
CID 111825776
3-[[2-(4-ethoxyphenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700980
3-amino-N-[2-(4-methoxyphenyl)-2-methylpropyl]-3-phenylpropanamide;hydrochloride
CID 119950814
N-(3-amino-2-methylpropyl)-3-(4-methoxyphenyl)butanamide
CID 119995673
N-(3-aminopropyl)-3-(4-methoxyphenyl)butanamide
CID 119407461
3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid
CID 120687909
(2R,4R)-2-methyl-2,4-diphenylpentanoic acid
CID 139765294
3-acetamido-2-methyl-2-phenylpropanoic acid
CID 120701382

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)butanoylamino]-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-[3-(4-methoxyphenyl)butanoylamino]-2-methyl-2-phenylpropanoic acid (CID 120701155) is 3-[3-(4-methoxyphenyl)butanoylamino]-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)butanoylamino]-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-[3-(4-methoxyphenyl)butanoylamino]-2-methyl-2-phenylpropanoic acid is COc1ccc(C(C)CC(=O)NCC(C)(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)butanoylamino]-2-methyl-2-phenylpropanoic acid?
The InChIKey is NXGRJMMIRCIEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-15(16-9-11-18(26-3)12-10-16)13-19(23)22-14-21(2,20(24)25)17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 3-[3-(4-methoxyphenyl)butanoylamino]-2-methyl-2-phenylpropanoic acid?
3-[3-(4-methoxyphenyl)butanoylamino]-2-methyl-2-phenylpropanoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)butanoylamino]-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 120701155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).