[(4S)-4-amino-4-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate

C32H43NO10 — CID 66950245

IUPAC[(4S)-4-amino-4-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate
SMILESCOC(=O)[C@](N)(Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)CC(C)OC(=O)c1ccccc1
InChIInChI=1S/C32H43NO10/c1-21(2)14-16-39-30(36)42-26-13-12-24(18-27(26)43-31(37)40-17-15-22(3)4)20-32(33,29(35)38-6)19-23(5)41-28(34)25-10-8-7-9-11-25/h7-13,18,21-23H,14-17,19-20,33H2,1-6H3/t23?,32-/m1/s1
InChIKeyMBQLBUHXOLAJIR-CXMIBLNGSA-N
MW601.69 g/mol
LogP5.86
Rot. Bonds15

About [(4S)-4-amino-4-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate

[(4S)-4-amino-4-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate (PubChem CID 66950245) has the molecular formula C32H43NO10 and a molecular weight of 601.69 g/mol. Its IUPAC name is [(4S)-4-amino-4-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate.

Molecular Properties

Compound Name[(4S)-4-amino-4-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate
PubChem CID66950245
Molecular FormulaC32H43NO10
Molecular Weight601.69 g/mol
Exact Mass601.29
IUPAC Name[(4S)-4-amino-4-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate
SMILESCOC(=O)[C@](N)(Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)CC(C)OC(=O)c1ccccc1
InChIInChI=1S/C32H43NO10/c1-21(2)14-16-39-30(36)42-26-13-12-24(18-27(26)43-31(37)40-17-15-22(3)4)20-32(33,29(35)38-6)19-23(5)41-28(34)25-10-8-7-9-11-25/h7-13,18,21-23H,14-17,19-20,33H2,1-6H3/t23?,32-/m1/s1
InChIKeyMBQLBUHXOLAJIR-CXMIBLNGSA-N
XLogP5.86
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.69
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-amino-4-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate
CID 66942754
(4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66947189
methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
CID 90743965
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
CID 91366565
[(3S)-3-amino-3-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] benzoate
CID 91098415
methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate
CID 66943015
methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 66943147
methyl (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91251871
methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate
CID 66952194
(4S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
CID 66947362
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate
CID 91075302
methyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
CID 91438440

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-4-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate?
The IUPAC name of [(4S)-4-amino-4-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate (CID 66950245) is [(4S)-4-amino-4-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate.
What is the SMILES notation for [(4S)-4-amino-4-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate?
The canonical SMILES for [(4S)-4-amino-4-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate is COC(=O)[C@](N)(Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)CC(C)OC(=O)c1ccccc1.
What is the InChIKey of [(4S)-4-amino-4-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate?
The InChIKey is MBQLBUHXOLAJIR-CXMIBLNGSA-N. The full InChI is InChI=1S/C32H43NO10/c1-21(2)14-16-39-30(36)42-26-13-12-24(18-27(26)43-31(37)40-17-15-22(3)4)20-32(33,29(35)38-6)19-23(5)41-28(34)25-10-8-7-9-11-25/h7-13,18,21-23H,14-17,19-20,33H2,1-6H3/t23?,32-/m1/s1.
What are the key properties of [(4S)-4-amino-4-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate?
[(4S)-4-amino-4-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate has a molecular weight of 601.69 g/mol, XLogP of 5.86, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-amino-4-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate is sourced from PubChem (CID 66950245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).