[3-amino-3-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate

C30H47NO10 — CID 91168075

IUPAC[3-amino-3-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate
SMILESCOC(=O)C(N)(CCOC(=O)[C@@H](C)C(C)C)Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1
InChIInChI=1S/C30H47NO10/c1-17(2)20(7)26(32)37-14-13-30(31,27(33)36-10)16-23-11-12-24(40-28(34)38-21(8)18(3)4)25(15-23)41-29(35)39-22(9)19(5)6/h11-12,15,17-22H,13-14,16,31H2,1-10H3/t20-,21?,22?,30?/m0/s1
InChIKeyOAMDROVPDAOODL-OBZDKZKPSA-N
MW581.70 g/mol
LogP5.44
Rot. Bonds14

About [3-amino-3-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate

[3-amino-3-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate (PubChem CID 91168075) has the molecular formula C30H47NO10 and a molecular weight of 581.70 g/mol. Its IUPAC name is [3-amino-3-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate.

Molecular Properties

Compound Name[3-amino-3-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate
PubChem CID91168075
Molecular FormulaC30H47NO10
Molecular Weight581.70 g/mol
Exact Mass581.32
IUPAC Name[3-amino-3-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate
SMILESCOC(=O)C(N)(CCOC(=O)[C@@H](C)C(C)C)Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1
InChIInChI=1S/C30H47NO10/c1-17(2)20(7)26(32)37-14-13-30(31,27(33)36-10)16-23-11-12-24(40-28(34)38-21(8)18(3)4)25(15-23)41-29(35)39-22(9)19(5)6/h11-12,15,17-22H,13-14,16,31H2,1-10H3/t20-,21?,22?,30?/m0/s1
InChIKeyOAMDROVPDAOODL-OBZDKZKPSA-N
XLogP5.44
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 55.44
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

[(3S)-3-amino-3-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate
CID 66945719
[3-amino-3-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate
CID 91014590
[(3S)-3-amino-4-methoxy-3-[[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-oxobutyl] 3-methylpentanoate
CID 66945813
[(3S)-3-amino-3-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate
CID 66945316
[4-[(2S)-2-amino-2-methoxycarbonyl-4-(2-methylbutanoyloxy)butyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
CID 66944910
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 66945328
methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
CID 66946445
methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66945951
methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 66943147
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate
CID 66945710
methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 77203528
[(3S)-3-amino-3-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3-methylpentanoate
CID 66943676

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate?
The IUPAC name of [3-amino-3-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate (CID 91168075) is [3-amino-3-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate.
What is the SMILES notation for [3-amino-3-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate?
The canonical SMILES for [3-amino-3-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate is COC(=O)C(N)(CCOC(=O)[C@@H](C)C(C)C)Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1.
What is the InChIKey of [3-amino-3-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate?
The InChIKey is OAMDROVPDAOODL-OBZDKZKPSA-N. The full InChI is InChI=1S/C30H47NO10/c1-17(2)20(7)26(32)37-14-13-30(31,27(33)36-10)16-23-11-12-24(40-28(34)38-21(8)18(3)4)25(15-23)41-29(35)39-22(9)19(5)6/h11-12,15,17-22H,13-14,16,31H2,1-10H3/t20-,21?,22?,30?/m0/s1.
What are the key properties of [3-amino-3-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate?
[3-amino-3-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate has a molecular weight of 581.70 g/mol, XLogP of 5.44, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate is sourced from PubChem (CID 91168075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).