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

C20H31NO7 — CID 100975107

IUPACethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)propanoate
SMILESCCOC(=O)C[C@H](Nc1ccc(OC)cc1)C1(C)O[C@@H](COC)[C@H](COC)O1
InChIInChI=1S/C20H31NO7/c1-6-26-19(22)11-18(21-14-7-9-15(25-5)10-8-14)20(2)27-16(12-23-3)17(28-20)13-24-4/h7-10,16-18,21H,6,11-13H2,1-5H3/t16-,17-,18-/m0/s1
InChIKeyRQFGRPXPYMLNRP-BZSNNMDCSA-N
MW397.47 g/mol
LogP2.22
Rot. Bonds11

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

ethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)propanoate (PubChem CID 100975107) has the molecular formula C20H31NO7 and a molecular weight of 397.47 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)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)propanoate
PubChem CID100975107
Molecular FormulaC20H31NO7
Molecular Weight397.47 g/mol
Exact Mass397.21
IUPAC Nameethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)propanoate
SMILESCCOC(=O)C[C@H](Nc1ccc(OC)cc1)C1(C)O[C@@H](COC)[C@H](COC)O1
InChIInChI=1S/C20H31NO7/c1-6-26-19(22)11-18(21-14-7-9-15(25-5)10-8-14)20(2)27-16(12-23-3)17(28-20)13-24-4/h7-10,16-18,21H,6,11-13H2,1-5H3/t16-,17-,18-/m0/s1
InChIKeyRQFGRPXPYMLNRP-BZSNNMDCSA-N
XLogP2.22
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.22
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)-2,2-dimethylpropanoate
CID 100975109
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
1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate
CID 59288138
ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate
CID 102320364
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate
CID 134946729
ethyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 102078700

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)propanoate?
The IUPAC name of ethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)propanoate (CID 100975107) is ethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)propanoate.
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)propanoate?
The canonical SMILES for ethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)propanoate is CCOC(=O)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)propanoate?
The InChIKey is RQFGRPXPYMLNRP-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H31NO7/c1-6-26-19(22)11-18(21-14-7-9-15(25-5)10-8-14)20(2)27-16(12-23-3)17(28-20)13-24-4/h7-10,16-18,21H,6,11-13H2,1-5H3/t16-,17-,18-/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)propanoate?
ethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)propanoate has a molecular weight of 397.47 g/mol, XLogP of 2.22, 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)propanoate is sourced from PubChem (CID 100975107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).