3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid

C20H30N2O4 — CID 119237337

IUPAC3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C)C(=O)O
InChIInChI=1S/C20H30N2O4/c1-12(2)16(18(24)21-11-13(3)19(25)26)22-17(23)14-7-9-15(10-8-14)20(4,5)6/h7-10,12-13,16H,11H2,1-6H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyJSUCAPPOLWSTQF-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.58
Rot. Bonds7

About 3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid

3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid (PubChem CID 119237337) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
PubChem CID119237337
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C)C(=O)O
InChIInChI=1S/C20H30N2O4/c1-12(2)16(18(24)21-11-13(3)19(25)26)22-17(23)14-7-9-15(10-8-14)20(4,5)6/h7-10,12-13,16H,11H2,1-6H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyJSUCAPPOLWSTQF-UHFFFAOYSA-N
XLogP2.58
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid with MolForge

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Related Compounds

3-[(4-tert-butylbenzoyl)amino]-2-methylpropanoic acid
CID 55105588
3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 120525607
4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 98001662
4-tert-butyl-N-[(2R)-3-methyl-1-oxo-1-[[(2R)-pentan-2-yl]amino]butan-2-yl]benzamide
CID 30481179
N-[2-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]ethyl]-2-chlorobenzamide
CID 55659461
4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112771440
2-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]-4-methylpentanoic acid
CID 119252939
4-tert-butyl-N-[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9208945
4-tert-butyl-N-[3-methyl-1-oxo-1-(oxolan-3-ylmethylamino)butan-2-yl]benzamide
CID 55659359
4-tert-butyl-N-[3-methyl-1-oxo-1-[[4-(propan-2-ylcarbamoylamino)phenyl]methylamino]butan-2-yl]benzamide
CID 55693805
N-[1-[(2-amino-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119529498
4-chloro-N-[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78783056

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid (CID 119237337) is 3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid is CC(CNC(=O)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C)C(=O)O.
What is the InChIKey of 3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid?
The InChIKey is JSUCAPPOLWSTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-12(2)16(18(24)21-11-13(3)19(25)26)22-17(23)14-7-9-15(10-8-14)20(4,5)6/h7-10,12-13,16H,11H2,1-6H3,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid?
3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid has a molecular weight of 362.47 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 119237337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).