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

C30H47NO10 — CID 66945316

IUPAC[(3S)-3-amino-3-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate
SMILESCOC(=O)[C@@](N)(CCOC(=O)C(C)C(C)C)Cc1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1
InChIInChI=1S/C30H47NO10/c1-19(2)20(3)24(32)37-14-13-30(31,25(33)36-10)16-21-11-12-22(40-26(34)38-17-28(4,5)6)23(15-21)41-27(35)39-18-29(7,8)9/h11-12,15,19-20H,13-14,16-18,31H2,1-10H3/t20?,30-/m1/s1
InChIKeySAEQVJSFSNSOAA-DPEBFZNWSA-N
MW581.70 g/mol
LogP5.45
Rot. Bonds12

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

[(3S)-3-amino-3-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate (PubChem CID 66945316) has the molecular formula C30H47NO10 and a molecular weight of 581.70 g/mol. Its IUPAC name is [(3S)-3-amino-3-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate.

Molecular Properties

Compound Name[(3S)-3-amino-3-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate
PubChem CID66945316
Molecular FormulaC30H47NO10
Molecular Weight581.70 g/mol
Exact Mass581.32
IUPAC Name[(3S)-3-amino-3-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate
SMILESCOC(=O)[C@@](N)(CCOC(=O)C(C)C(C)C)Cc1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1
InChIInChI=1S/C30H47NO10/c1-19(2)20(3)24(32)37-14-13-30(31,25(33)36-10)16-21-11-12-22(40-26(34)38-17-28(4,5)6)23(15-21)41-27(35)39-18-29(7,8)9/h11-12,15,19-20H,13-14,16-18,31H2,1-10H3/t20?,30-/m1/s1
InChIKeySAEQVJSFSNSOAA-DPEBFZNWSA-N
XLogP5.45
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 55.45
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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Launch Full Analysis

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
[3-amino-3-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate
CID 91168075
methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate
CID 66943425
[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(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
CID 66943125
methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 66943147
methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 77203528
[(3S)-3-amino-3-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate
CID 66942551
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-propoxycarbonyloxybutanoate
CID 66943015

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-3-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate?
The IUPAC name of [(3S)-3-amino-3-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate (CID 66945316) is [(3S)-3-amino-3-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate.
What is the SMILES notation for [(3S)-3-amino-3-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate?
The canonical SMILES for [(3S)-3-amino-3-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate is COC(=O)[C@@](N)(CCOC(=O)C(C)C(C)C)Cc1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1.
What is the InChIKey of [(3S)-3-amino-3-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate?
The InChIKey is SAEQVJSFSNSOAA-DPEBFZNWSA-N. The full InChI is InChI=1S/C30H47NO10/c1-19(2)20(3)24(32)37-14-13-30(31,25(33)36-10)16-21-11-12-22(40-26(34)38-17-28(4,5)6)23(15-21)41-27(35)39-18-29(7,8)9/h11-12,15,19-20H,13-14,16-18,31H2,1-10H3/t20?,30-/m1/s1.
What are the key properties of [(3S)-3-amino-3-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate?
[(3S)-3-amino-3-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate has a molecular weight of 581.70 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-3-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate is sourced from PubChem (CID 66945316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).