3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C15H21NO4 — CID 2760953

IUPAC3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16(10-9-13(17)18)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,18)
InChIKeyBYHPOBHBBHWAIW-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.90
Rot. Bonds5

About 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 2760953) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID2760953
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16(10-9-13(17)18)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,18)
InChIKeyBYHPOBHBBHWAIW-UHFFFAOYSA-N
XLogP2.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]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

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 2760953) is 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CC(C)(C)OC(=O)N(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is BYHPOBHBBHWAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16(10-9-13(17)18)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,18).
What are the key properties of 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 2760953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).