3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid

C21H24ClNO3 — CID 5038466

IUPAC3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClNO3/c1-21(2,3)16-8-6-15(7-9-16)18(13-20(25)26)23-19(24)12-14-4-10-17(22)11-5-14/h4-11,18H,12-13H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyKCUDHBKZLOGBGM-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.51
Rot. Bonds6

About 3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid

3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid (PubChem CID 5038466) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid
PubChem CID5038466
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClNO3/c1-21(2,3)16-8-6-15(7-9-16)18(13-20(25)26)23-19(24)12-14-4-10-17(22)11-5-14/h4-11,18H,12-13H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyKCUDHBKZLOGBGM-UHFFFAOYSA-N
XLogP4.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 7300065
(3R)-3-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 2305123
(3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 1263720
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015
(3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid
CID 7045114
3-(4-tert-butylphenyl)-3-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid
CID 119210010
2-(4-chlorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 39394106
2-(4-chlorophenyl)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 28567050
2-(4-chlorophenyl)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]acetamide
CID 110278648
(3R)-3-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 1266491
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(4-hydroxyphenyl)acetamide
CID 110004632
2-(4-chlorophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 8751569

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid (CID 5038466) is 3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid is CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid?
The InChIKey is KCUDHBKZLOGBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-21(2,3)16-8-6-15(7-9-16)18(13-20(25)26)23-19(24)12-14-4-10-17(22)11-5-14/h4-11,18H,12-13H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid?
3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid has a molecular weight of 373.88 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 5038466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).