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

C20H30N2O4 — CID 119233010

IUPAC3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)CCC(=O)O
InChIInChI=1S/C20H30N2O4/c1-13(2)17(19(26)22(6)12-11-16(23)24)21-18(25)14-7-9-15(10-8-14)20(3,4)5/h7-10,13,17H,11-12H2,1-6H3,(H,21,25)(H,23,24)
InChIKeyMEZSZHRBHHGVSR-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.67
Rot. Bonds7

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

3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid (PubChem CID 119233010) 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]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid
PubChem CID119233010
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)CCC(=O)O
InChIInChI=1S/C20H30N2O4/c1-13(2)17(19(26)22(6)12-11-16(23)24)21-18(25)14-7-9-15(10-8-14)20(3,4)5/h7-10,13,17H,11-12H2,1-6H3,(H,21,25)(H,23,24)
InChIKeyMEZSZHRBHHGVSR-UHFFFAOYSA-N
XLogP2.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]-methylamino]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

N-[1-[butyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 78795819
4-methyl-N-[3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]benzamide
CID 55710345
N-[1-[(3-amino-4-methylpentyl)-methylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 119661014
3-[(4-tert-butylbenzoyl)amino]butanoic acid
CID 18370033
3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 119237337
4-tert-butyl-N-[(2R)-3-methyl-1-oxo-1-[[(2R)-pentan-2-yl]amino]butan-2-yl]benzamide
CID 30481179
4-methoxy-N-[1-[(4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51155127
N-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 119654327
4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide
CID 55371596
4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 98001662
N-[(2R)-1-(azetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 9115909
(4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7564642

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid (CID 119233010) is 3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid is CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid?
The InChIKey is MEZSZHRBHHGVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-13(2)17(19(26)22(6)12-11-16(23)24)21-18(25)14-7-9-15(10-8-14)20(3,4)5/h7-10,13,17H,11-12H2,1-6H3,(H,21,25)(H,23,24).
What are the key properties of 3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid?
3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid has a molecular weight of 362.47 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 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]-methylamino]propanoic acid is sourced from PubChem (CID 119233010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).