tert-butyl (2R)-3-butoxy-2-[(4-methylbenzoyl)amino]oxypropanoate

C19H29NO5 — CID 170240558

IUPACtert-butyl (2R)-3-butoxy-2-[(4-methylbenzoyl)amino]oxypropanoate
SMILESCCCCOC[C@@H](ONC(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO5/c1-6-7-12-23-13-16(18(22)24-19(3,4)5)25-20-17(21)15-10-8-14(2)9-11-15/h8-11,16H,6-7,12-13H2,1-5H3,(H,20,21)/t16-/m1/s1
InChIKeyDSQXWAJGRSAGHH-MRXNPFEDSA-N
MW351.44 g/mol
LogP3.18
Rot. Bonds9

About tert-butyl (2R)-3-butoxy-2-[(4-methylbenzoyl)amino]oxypropanoate

tert-butyl (2R)-3-butoxy-2-[(4-methylbenzoyl)amino]oxypropanoate (PubChem CID 170240558) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is tert-butyl (2R)-3-butoxy-2-[(4-methylbenzoyl)amino]oxypropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-butoxy-2-[(4-methylbenzoyl)amino]oxypropanoate
PubChem CID170240558
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Nametert-butyl (2R)-3-butoxy-2-[(4-methylbenzoyl)amino]oxypropanoate
SMILESCCCCOC[C@@H](ONC(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO5/c1-6-7-12-23-13-16(18(22)24-19(3,4)5)25-20-17(21)15-10-8-14(2)9-11-15/h8-11,16H,6-7,12-13H2,1-5H3,(H,20,21)/t16-/m1/s1
InChIKeyDSQXWAJGRSAGHH-MRXNPFEDSA-N
XLogP3.18
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-3-butoxy-2-[(4-methylbenzoyl)amino]oxypropanoate 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 tert-butyl (2R)-3-butoxy-2-[(4-methylbenzoyl)amino]oxypropanoate?
The IUPAC name of tert-butyl (2R)-3-butoxy-2-[(4-methylbenzoyl)amino]oxypropanoate (CID 170240558) is tert-butyl (2R)-3-butoxy-2-[(4-methylbenzoyl)amino]oxypropanoate.
What is the SMILES notation for tert-butyl (2R)-3-butoxy-2-[(4-methylbenzoyl)amino]oxypropanoate?
The canonical SMILES for tert-butyl (2R)-3-butoxy-2-[(4-methylbenzoyl)amino]oxypropanoate is CCCCOC[C@@H](ONC(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-3-butoxy-2-[(4-methylbenzoyl)amino]oxypropanoate?
The InChIKey is DSQXWAJGRSAGHH-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29NO5/c1-6-7-12-23-13-16(18(22)24-19(3,4)5)25-20-17(21)15-10-8-14(2)9-11-15/h8-11,16H,6-7,12-13H2,1-5H3,(H,20,21)/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-3-butoxy-2-[(4-methylbenzoyl)amino]oxypropanoate?
tert-butyl (2R)-3-butoxy-2-[(4-methylbenzoyl)amino]oxypropanoate has a molecular weight of 351.44 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-butoxy-2-[(4-methylbenzoyl)amino]oxypropanoate is sourced from PubChem (CID 170240558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).