ethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2,2-dimethylpropanoate

C22H35NO7 — CID 100975109

IUPACethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)[C@H](Nc1ccc(OC)cc1)C1(C)O[C@@H](COC)[C@H](COC)O1
InChIInChI=1S/C22H35NO7/c1-8-28-20(24)21(2,3)19(23-15-9-11-16(27-7)12-10-15)22(4)29-17(13-25-5)18(30-22)14-26-6/h9-12,17-19,23H,8,13-14H2,1-7H3/t17-,18-,19-/m0/s1
InChIKeyBSNNQBBAUUNOAR-FHWLQOOXSA-N
MW425.52 g/mol
LogP2.86
Rot. Bonds11

About ethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2,2-dimethylpropanoate

ethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2,2-dimethylpropanoate (PubChem CID 100975109) has the molecular formula C22H35NO7 and a molecular weight of 425.52 g/mol. Its IUPAC name is ethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2,2-dimethylpropanoate
PubChem CID100975109
Molecular FormulaC22H35NO7
Molecular Weight425.52 g/mol
Exact Mass425.24
IUPAC Nameethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)[C@H](Nc1ccc(OC)cc1)C1(C)O[C@@H](COC)[C@H](COC)O1
InChIInChI=1S/C22H35NO7/c1-8-28-20(24)21(2,3)19(23-15-9-11-16(27-7)12-10-15)22(4)29-17(13-25-5)18(30-22)14-26-6/h9-12,17-19,23H,8,13-14H2,1-7H3/t17-,18-,19-/m0/s1
InChIKeyBSNNQBBAUUNOAR-FHWLQOOXSA-N
XLogP2.86
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 52.86
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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Related Compounds

ethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)propanoate
CID 100975107
tert-butyl (2R)-2-[(S)-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-(4-methoxyanilino)methyl]butanoate
CID 11080926
tert-butyl (2R,3R)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2-phenoxypropanoate
CID 10984128
ethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate
CID 100942869
1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate
CID 138980567
ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 139665562
ethyl 3-(4-methoxyanilino)-2,2-dimethylnon-4-ynoate
CID 101472590
ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate
CID 102320364
ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate
CID 12981865
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl 3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoate
CID 21354872
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2,2-dimethylpropanoate?
The IUPAC name of ethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2,2-dimethylpropanoate (CID 100975109) is ethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2,2-dimethylpropanoate?
The canonical SMILES for ethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)[C@H](Nc1ccc(OC)cc1)C1(C)O[C@@H](COC)[C@H](COC)O1.
What is the InChIKey of ethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2,2-dimethylpropanoate?
The InChIKey is BSNNQBBAUUNOAR-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H35NO7/c1-8-28-20(24)21(2,3)19(23-15-9-11-16(27-7)12-10-15)22(4)29-17(13-25-5)18(30-22)14-26-6/h9-12,17-19,23H,8,13-14H2,1-7H3/t17-,18-,19-/m0/s1.
What are the key properties of ethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2,2-dimethylpropanoate?
ethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2,2-dimethylpropanoate has a molecular weight of 425.52 g/mol, XLogP of 2.86, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2,2-dimethylpropanoate is sourced from PubChem (CID 100975109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).