3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

C18H28N2O4 — CID 176659751

IUPAC3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCc1ccc(C(C)(C)C(C(=O)O)N(C)C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C18H28N2O4/c1-11-8-9-12(10-13(11)19)18(5,6)14(15(21)22)20(7)16(23)24-17(2,3)4/h8-10,14H,19H2,1-7H3,(H,21,22)
InChIKeyWVPIDJNJMJVIEG-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.17
Rot. Bonds4

About 3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (PubChem CID 176659751) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
PubChem CID176659751
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCc1ccc(C(C)(C)C(C(=O)O)N(C)C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C18H28N2O4/c1-11-8-9-12(10-13(11)19)18(5,6)14(15(21)22)20(7)16(23)24-17(2,3)4/h8-10,14H,19H2,1-7H3,(H,21,22)
InChIKeyWVPIDJNJMJVIEG-UHFFFAOYSA-N
XLogP3.17
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The IUPAC name of 3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (CID 176659751) is 3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.
What is the SMILES notation for 3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The canonical SMILES for 3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is Cc1ccc(C(C)(C)C(C(=O)O)N(C)C(=O)OC(C)(C)C)cc1N.
What is the InChIKey of 3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The InChIKey is WVPIDJNJMJVIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-11-8-9-12(10-13(11)19)18(5,6)14(15(21)22)20(7)16(23)24-17(2,3)4/h8-10,14H,19H2,1-7H3,(H,21,22).
What are the key properties of 3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid has a molecular weight of 336.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-methylphenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is sourced from PubChem (CID 176659751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).