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

C21H32N2O4 — CID 119210010

IUPAC3-(4-tert-butylphenyl)-3-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid
SMILESCC(C)(C)CC(=O)NCC(=O)NC(CC(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H32N2O4/c1-20(2,3)12-17(24)22-13-18(25)23-16(11-19(26)27)14-7-9-15(10-8-14)21(4,5)6/h7-10,16H,11-13H2,1-6H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyRGVOCYCNBSJXPS-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.17
Rot. Bonds7

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

3-(4-tert-butylphenyl)-3-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid (PubChem CID 119210010) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid
PubChem CID119210010
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name3-(4-tert-butylphenyl)-3-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid
SMILESCC(C)(C)CC(=O)NCC(=O)NC(CC(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H32N2O4/c1-20(2,3)12-17(24)22-13-18(25)23-16(11-19(26)27)14-7-9-15(10-8-14)21(4,5)6/h7-10,16H,11-13H2,1-6H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyRGVOCYCNBSJXPS-UHFFFAOYSA-N
XLogP3.17
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-(4-tert-butylphenyl)-3-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic 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

3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid
CID 5038466
3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid
CID 119209901
3-(4-tert-butylphenyl)-3-[[2-(cyclopropylmethoxy)acetyl]amino]propanoic acid
CID 119209944
(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
3-(4-tert-butylphenyl)-3-(3-pyridin-2-ylpropanoylamino)propanoic acid
CID 120613671
(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 1271474
(3R)-3-(4-tert-butylphenyl)-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propanoic acid
CID 7044999
2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid
CID 119225652
3-(4-tert-butylphenyl)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)butanoylamino]propanoic acid
CID 120520525
N-[2-[(2-amino-1-naphthalen-2-ylethyl)amino]-2-oxoethyl]-3,3-dimethylbutanamide;hydrochloride
CID 120567986
3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid
CID 119209982

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-3-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid (CID 119210010) is 3-(4-tert-butylphenyl)-3-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid is CC(C)(C)CC(=O)NCC(=O)NC(CC(=O)O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid?
The InChIKey is RGVOCYCNBSJXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-20(2,3)12-17(24)22-13-18(25)23-16(11-19(26)27)14-7-9-15(10-8-14)21(4,5)6/h7-10,16H,11-13H2,1-6H3,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 3-(4-tert-butylphenyl)-3-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid?
3-(4-tert-butylphenyl)-3-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid has a molecular weight of 376.50 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid is sourced from PubChem (CID 119210010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).