(3R)-3-(4-tert-butylphenyl)-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propanoic acid

C23H29NO4 — CID 7044999

IUPAC(3R)-3-(4-tert-butylphenyl)-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propanoic acid
SMILESCc1ccc(C)c(OCC(=O)N[C@H](CC(=O)O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H29NO4/c1-15-6-7-16(2)20(12-15)28-14-21(25)24-19(13-22(26)27)17-8-10-18(11-9-17)23(3,4)5/h6-12,19H,13-14H2,1-5H3,(H,24,25)(H,26,27)/t19-/m1/s1
InChIKeyLXXPQKRUOVOJRH-LJQANCHMSA-N
MW383.49 g/mol
LogP4.31
Rot. Bonds7

About (3R)-3-(4-tert-butylphenyl)-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propanoic acid

(3R)-3-(4-tert-butylphenyl)-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propanoic acid (PubChem CID 7044999) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is (3R)-3-(4-tert-butylphenyl)-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-tert-butylphenyl)-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propanoic acid
PubChem CID7044999
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name(3R)-3-(4-tert-butylphenyl)-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propanoic acid
SMILESCc1ccc(C)c(OCC(=O)N[C@H](CC(=O)O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H29NO4/c1-15-6-7-16(2)20(12-15)28-14-21(25)24-19(13-22(26)27)17-8-10-18(11-9-17)23(3,4)5/h6-12,19H,13-14H2,1-5H3,(H,24,25)(H,26,27)/t19-/m1/s1
InChIKeyLXXPQKRUOVOJRH-LJQANCHMSA-N
XLogP4.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-3-(4-tert-butylphenyl)-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461286
(3R)-3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 7045026
3-(4-tert-butylphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 3992171
2-(2,5-dimethylphenoxy)-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]acetamide
CID 95778372
4-tert-butyl-N'-[2-(2,5-dimethylphenoxy)acetyl]benzohydrazide
CID 3310075
(3R)-3-(4-methylphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 9429721
2-(2,5-dimethylphenoxy)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 133251910
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(2,5-dimethylphenoxy)acetamide
CID 8795085
4-tert-butyl-N-[4-[[2-(2,5-dimethylphenoxy)acetyl]amino]phenyl]benzamide
CID 17235006
(2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157150
3-(4-tert-butylphenyl)-3-[[2-(cyclopropylmethoxy)acetyl]amino]propanoic acid
CID 119209944
2-(2,5-dimethylphenoxy)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 79031567

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-tert-butylphenyl)-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propanoic acid?
The IUPAC name of (3R)-3-(4-tert-butylphenyl)-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propanoic acid (CID 7044999) is (3R)-3-(4-tert-butylphenyl)-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for (3R)-3-(4-tert-butylphenyl)-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for (3R)-3-(4-tert-butylphenyl)-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propanoic acid is Cc1ccc(C)c(OCC(=O)N[C@H](CC(=O)O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of (3R)-3-(4-tert-butylphenyl)-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propanoic acid?
The InChIKey is LXXPQKRUOVOJRH-LJQANCHMSA-N. The full InChI is InChI=1S/C23H29NO4/c1-15-6-7-16(2)20(12-15)28-14-21(25)24-19(13-22(26)27)17-8-10-18(11-9-17)23(3,4)5/h6-12,19H,13-14H2,1-5H3,(H,24,25)(H,26,27)/t19-/m1/s1.
What are the key properties of (3R)-3-(4-tert-butylphenyl)-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propanoic acid?
(3R)-3-(4-tert-butylphenyl)-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propanoic acid has a molecular weight of 383.49 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-tert-butylphenyl)-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 7044999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).