bis[(1R)-1-(3,4-dihydroxyphenyl)-2-(4-methoxybutan-2-ylamino)ethyl] oxalate

C28H40N2O10 — CID 67625832

IUPACbis[(1R)-1-(3,4-dihydroxyphenyl)-2-(4-methoxybutan-2-ylamino)ethyl] oxalate
SMILESCOCCC(C)NC[C@H](OC(=O)C(=O)O[C@@H](CNC(C)CCOC)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C28H40N2O10/c1-17(9-11-37-3)29-15-25(19-5-7-21(31)23(33)13-19)39-27(35)28(36)40-26(16-30-18(2)10-12-38-4)20-6-8-22(32)24(34)14-20/h5-8,13-14,17-18,25-26,29-34H,9-12,15-16H2,1-4H3/t17?,18?,25-,26-/m0/s1
InChIKeyUETNWYKNQNCJAZ-NLRAZLJFSA-N
MW564.63 g/mol
LogP2.41
Rot. Bonds16

About bis[(1R)-1-(3,4-dihydroxyphenyl)-2-(4-methoxybutan-2-ylamino)ethyl] oxalate

bis[(1R)-1-(3,4-dihydroxyphenyl)-2-(4-methoxybutan-2-ylamino)ethyl] oxalate (PubChem CID 67625832) has the molecular formula C28H40N2O10 and a molecular weight of 564.63 g/mol. Its IUPAC name is bis[(1R)-1-(3,4-dihydroxyphenyl)-2-(4-methoxybutan-2-ylamino)ethyl] oxalate.

Molecular Properties

Compound Namebis[(1R)-1-(3,4-dihydroxyphenyl)-2-(4-methoxybutan-2-ylamino)ethyl] oxalate
PubChem CID67625832
Molecular FormulaC28H40N2O10
Molecular Weight564.63 g/mol
Exact Mass564.27
IUPAC Namebis[(1R)-1-(3,4-dihydroxyphenyl)-2-(4-methoxybutan-2-ylamino)ethyl] oxalate
SMILESCOCCC(C)NC[C@H](OC(=O)C(=O)O[C@@H](CNC(C)CCOC)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C28H40N2O10/c1-17(9-11-37-3)29-15-25(19-5-7-21(31)23(33)13-19)39-27(35)28(36)40-26(16-30-18(2)10-12-38-4)20-6-8-22(32)24(34)14-20/h5-8,13-14,17-18,25-26,29-34H,9-12,15-16H2,1-4H3/t17?,18?,25-,26-/m0/s1
InChIKeyUETNWYKNQNCJAZ-NLRAZLJFSA-N
XLogP2.41
TPSA176.04 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 52.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[1-hydroxy-2-(5-methoxypentan-2-ylamino)ethyl]benzene-1,2-diol
CID 19069885
N-(2,2-diphenylethyl)-4-methoxybutan-2-amine
CID 103746904
2-hydroxy-5-iodo-N-(4-methoxybutan-2-yl)benzamide
CID 113229831
4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol
CID 86333779
3-hydroxy-4-(4-methoxybutan-2-ylamino)butanoic acid
CID 103254890
4-(3-amino-1-methoxypropyl)benzene-1,2-diol
CID 83831333
4-[(1R)-1-amino-2-methoxyethyl]benzene-1,2-diol
CID 130658137
4-(2-amino-1-methoxyethyl)benzene-1,2-diol
CID 54042907
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid
CID 64605268
N-(4-methoxybutan-2-yl)-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904402
2-hydroxy-5-[1-hydroxy-2-(4-phenylmethoxybutan-2-ylamino)ethyl]benzamide
CID 13116906

Frequently Asked Questions

What is the IUPAC name of bis[(1R)-1-(3,4-dihydroxyphenyl)-2-(4-methoxybutan-2-ylamino)ethyl] oxalate?
The IUPAC name of bis[(1R)-1-(3,4-dihydroxyphenyl)-2-(4-methoxybutan-2-ylamino)ethyl] oxalate (CID 67625832) is bis[(1R)-1-(3,4-dihydroxyphenyl)-2-(4-methoxybutan-2-ylamino)ethyl] oxalate.
What is the SMILES notation for bis[(1R)-1-(3,4-dihydroxyphenyl)-2-(4-methoxybutan-2-ylamino)ethyl] oxalate?
The canonical SMILES for bis[(1R)-1-(3,4-dihydroxyphenyl)-2-(4-methoxybutan-2-ylamino)ethyl] oxalate is COCCC(C)NC[C@H](OC(=O)C(=O)O[C@@H](CNC(C)CCOC)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1.
What is the InChIKey of bis[(1R)-1-(3,4-dihydroxyphenyl)-2-(4-methoxybutan-2-ylamino)ethyl] oxalate?
The InChIKey is UETNWYKNQNCJAZ-NLRAZLJFSA-N. The full InChI is InChI=1S/C28H40N2O10/c1-17(9-11-37-3)29-15-25(19-5-7-21(31)23(33)13-19)39-27(35)28(36)40-26(16-30-18(2)10-12-38-4)20-6-8-22(32)24(34)14-20/h5-8,13-14,17-18,25-26,29-34H,9-12,15-16H2,1-4H3/t17?,18?,25-,26-/m0/s1.
What are the key properties of bis[(1R)-1-(3,4-dihydroxyphenyl)-2-(4-methoxybutan-2-ylamino)ethyl] oxalate?
bis[(1R)-1-(3,4-dihydroxyphenyl)-2-(4-methoxybutan-2-ylamino)ethyl] oxalate has a molecular weight of 564.63 g/mol, XLogP of 2.41, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R)-1-(3,4-dihydroxyphenyl)-2-(4-methoxybutan-2-ylamino)ethyl] oxalate is sourced from PubChem (CID 67625832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).