2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-5-(4-methoxyphenyl)-2-methylpentanoic acid

C22H27NO4 — CID 167352440

IUPAC2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-5-(4-methoxyphenyl)-2-methylpentanoic acid
SMILES[2H]NC(=O)Cc1ccc(CC(C)(CCCc2ccc(OC)cc2)C(=O)O)cc1
InChIInChI=1S/C22H27NO4/c1-22(21(25)26,13-3-4-16-9-11-19(27-2)12-10-16)15-18-7-5-17(6-8-18)14-20(23)24/h5-12H,3-4,13-15H2,1-2H3,(H2,23,24)(H,25,26)/i/hD
InChIKeyXPMZAKKGDUPDQP-DYCDLGHISA-N
MW370.47 g/mol
LogP3.38
Rot. Bonds10

About 2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-5-(4-methoxyphenyl)-2-methylpentanoic acid

2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-5-(4-methoxyphenyl)-2-methylpentanoic acid (PubChem CID 167352440) has the molecular formula C22H27NO4 and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-5-(4-methoxyphenyl)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-5-(4-methoxyphenyl)-2-methylpentanoic acid
PubChem CID167352440
Molecular FormulaC22H27NO4
Molecular Weight370.47 g/mol
Exact Mass370.20
IUPAC Name2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-5-(4-methoxyphenyl)-2-methylpentanoic acid
SMILES[2H]NC(=O)Cc1ccc(CC(C)(CCCc2ccc(OC)cc2)C(=O)O)cc1
InChIInChI=1S/C22H27NO4/c1-22(21(25)26,13-3-4-16-9-11-19(27-2)12-10-16)15-18-7-5-17(6-8-18)14-20(23)24/h5-12H,3-4,13-15H2,1-2H3,(H2,23,24)(H,25,26)/i/hD
InChIKeyXPMZAKKGDUPDQP-DYCDLGHISA-N
XLogP3.38
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-5-(4-methoxyphenyl)-2-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid
CID 167352354
2-amino-2-(hydroxymethyl)-5-(4-methoxyphenyl)pentanoic acid
CID 58820292
7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid
CID 139937428
(2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid
CID 93380969
(2R)-2-ethyl-2-hydroxy-5-(4-methoxyphenyl)pentanoic acid
CID 66960054
2-[(E)-[3-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-3-methylpentan-2-ylidene]amino]oxyacetic acid
CID 167352446
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
5-(4-methoxyphenyl)pentanamide
CID 134389506
2-[(4-methoxyphenyl)methyl]-2-methylbut-3-enoic acid
CID 102639505
3-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 131843624
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
2-hydroxy-2-[3-(4-methoxyphenyl)propyl]-4-methyl-4-phenylpentanoic acid
CID 150251513

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-5-(4-methoxyphenyl)-2-methylpentanoic acid?
The IUPAC name of 2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-5-(4-methoxyphenyl)-2-methylpentanoic acid (CID 167352440) is 2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-5-(4-methoxyphenyl)-2-methylpentanoic acid.
What is the SMILES notation for 2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-5-(4-methoxyphenyl)-2-methylpentanoic acid?
The canonical SMILES for 2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-5-(4-methoxyphenyl)-2-methylpentanoic acid is [2H]NC(=O)Cc1ccc(CC(C)(CCCc2ccc(OC)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-5-(4-methoxyphenyl)-2-methylpentanoic acid?
The InChIKey is XPMZAKKGDUPDQP-DYCDLGHISA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(21(25)26,13-3-4-16-9-11-19(27-2)12-10-16)15-18-7-5-17(6-8-18)14-20(23)24/h5-12H,3-4,13-15H2,1-2H3,(H2,23,24)(H,25,26)/i/hD.
What are the key properties of 2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-5-(4-methoxyphenyl)-2-methylpentanoic acid?
2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-5-(4-methoxyphenyl)-2-methylpentanoic acid has a molecular weight of 370.47 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-5-(4-methoxyphenyl)-2-methylpentanoic acid is sourced from PubChem (CID 167352440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).