tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate

C24H37NO8 — CID 134872961

IUPACtert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C(C(O)C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H37NO8/c1-22(2,3)31-19(27)18(26)17(15-11-13-16(30-10)14-12-15)25(20(28)32-23(4,5)6)21(29)33-24(7,8)9/h11-14,17-18,26H,1-10H3
InChIKeyCBLUFIQDRHMLOK-UHFFFAOYSA-N
MW467.56 g/mol
LogP4.61
Rot. Bonds5

About tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate

tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate (PubChem CID 134872961) has the molecular formula C24H37NO8 and a molecular weight of 467.56 g/mol. Its IUPAC name is tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate
PubChem CID134872961
Molecular FormulaC24H37NO8
Molecular Weight467.56 g/mol
Exact Mass467.25
IUPAC Nametert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C(C(O)C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H37NO8/c1-22(2,3)31-19(27)18(26)17(15-11-13-16(30-10)14-12-15)25(20(28)32-23(4,5)6)21(29)33-24(7,8)9/h11-14,17-18,26H,1-10H3
InChIKeyCBLUFIQDRHMLOK-UHFFFAOYSA-N
XLogP4.61
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate 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

CID 650406
CID 650406
CID 1939767
CID 1939767
CID 660265
CID 660265
CID 89765293
CID 89765293
CID 89766048
CID 89766048
CID 72872485
CID 72872485
CID 11165464
CID 11165464
CID 2868731
CID 2868731
CID 2889236
CID 2889236
CID 11109198
CID 11109198
CID 9822245
CID 9822245
CID 11249686
CID 11249686

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate?
The IUPAC name of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate (CID 134872961) is tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate is COc1ccc(C(C(O)C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate?
The InChIKey is CBLUFIQDRHMLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO8/c1-22(2,3)31-19(27)18(26)17(15-11-13-16(30-10)14-12-15)25(20(28)32-23(4,5)6)21(29)33-24(7,8)9/h11-14,17-18,26H,1-10H3.
What are the key properties of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate?
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate has a molecular weight of 467.56 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 134872961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).