tert-butyl (2R)-2-[(S)-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-(4-methoxyanilino)methyl]butanoate

C24H39NO7 — CID 11080926

IUPACtert-butyl (2R)-2-[(S)-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-(4-methoxyanilino)methyl]butanoate
SMILESCC[C@@H](C(=O)OC(C)(C)C)[C@H](Nc1ccc(OC)cc1)C1(C)O[C@@H](COC)[C@H](COC)O1
InChIInChI=1S/C24H39NO7/c1-9-18(22(26)32-23(2,3)4)21(25-16-10-12-17(29-8)13-11-16)24(5)30-19(14-27-6)20(31-24)15-28-7/h10-13,18-21,25H,9,14-15H2,1-8H3/t18-,19+,20+,21+/m1/s1
InChIKeyTZVGYGDLGMTNJI-ANULTFPQSA-N
MW453.58 g/mol
LogP3.64
Rot. Bonds11

About tert-butyl (2R)-2-[(S)-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-(4-methoxyanilino)methyl]butanoate

tert-butyl (2R)-2-[(S)-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-(4-methoxyanilino)methyl]butanoate (PubChem CID 11080926) has the molecular formula C24H39NO7 and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(S)-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-(4-methoxyanilino)methyl]butanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(S)-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-(4-methoxyanilino)methyl]butanoate
PubChem CID11080926
Molecular FormulaC24H39NO7
Molecular Weight453.58 g/mol
Exact Mass453.27
IUPAC Nametert-butyl (2R)-2-[(S)-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-(4-methoxyanilino)methyl]butanoate
SMILESCC[C@@H](C(=O)OC(C)(C)C)[C@H](Nc1ccc(OC)cc1)C1(C)O[C@@H](COC)[C@H](COC)O1
InChIInChI=1S/C24H39NO7/c1-9-18(22(26)32-23(2,3)4)21(25-16-10-12-17(29-8)13-11-16)24(5)30-19(14-27-6)20(31-24)15-28-7/h10-13,18-21,25H,9,14-15H2,1-8H3/t18-,19+,20+,21+/m1/s1
InChIKeyTZVGYGDLGMTNJI-ANULTFPQSA-N
XLogP3.64
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(S)-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-(4-methoxyanilino)methyl]butanoate?
The IUPAC name of tert-butyl (2R)-2-[(S)-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-(4-methoxyanilino)methyl]butanoate (CID 11080926) is tert-butyl (2R)-2-[(S)-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-(4-methoxyanilino)methyl]butanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(S)-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-(4-methoxyanilino)methyl]butanoate?
The canonical SMILES for tert-butyl (2R)-2-[(S)-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-(4-methoxyanilino)methyl]butanoate is CC[C@@H](C(=O)OC(C)(C)C)[C@H](Nc1ccc(OC)cc1)C1(C)O[C@@H](COC)[C@H](COC)O1.
What is the InChIKey of tert-butyl (2R)-2-[(S)-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-(4-methoxyanilino)methyl]butanoate?
The InChIKey is TZVGYGDLGMTNJI-ANULTFPQSA-N. The full InChI is InChI=1S/C24H39NO7/c1-9-18(22(26)32-23(2,3)4)21(25-16-10-12-17(29-8)13-11-16)24(5)30-19(14-27-6)20(31-24)15-28-7/h10-13,18-21,25H,9,14-15H2,1-8H3/t18-,19+,20+,21+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(S)-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-(4-methoxyanilino)methyl]butanoate?
tert-butyl (2R)-2-[(S)-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-(4-methoxyanilino)methyl]butanoate has a molecular weight of 453.58 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(S)-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-(4-methoxyanilino)methyl]butanoate is sourced from PubChem (CID 11080926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).