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

C30H47NO10 — CID 66942551

IUPAC[(3S)-3-amino-3-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate
SMILESCCC(C)COC(=O)Oc1ccc(C[C@](N)(CCOC(=O)CC(C)(C)C)C(=O)OC)cc1OC(=O)OCC(C)CC
InChIInChI=1S/C30H47NO10/c1-9-20(3)18-38-27(34)40-23-12-11-22(15-24(23)41-28(35)39-19-21(4)10-2)16-30(31,26(33)36-8)13-14-37-25(32)17-29(5,6)7/h11-12,15,20-21H,9-10,13-14,16-19,31H2,1-8H3/t20?,21?,30-/m1/s1
InChIKeyKLNXQVXWGBVQPT-MWZSVNGBSA-N
MW581.70 g/mol
LogP5.59
Rot. Bonds15

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

[(3S)-3-amino-3-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate (PubChem CID 66942551) 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-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(3S)-3-amino-3-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate
PubChem CID66942551
Molecular FormulaC30H47NO10
Molecular Weight581.70 g/mol
Exact Mass581.32
IUPAC Name[(3S)-3-amino-3-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate
SMILESCCC(C)COC(=O)Oc1ccc(C[C@](N)(CCOC(=O)CC(C)(C)C)C(=O)OC)cc1OC(=O)OCC(C)CC
InChIInChI=1S/C30H47NO10/c1-9-20(3)18-38-27(34)40-23-12-11-22(15-24(23)41-28(35)39-19-21(4)10-2)16-30(31,26(33)36-8)13-14-37-25(32)17-29(5,6)7/h11-12,15,20-21H,9-10,13-14,16-19,31H2,1-8H3/t20?,21?,30-/m1/s1
InChIKeyKLNXQVXWGBVQPT-MWZSVNGBSA-N
XLogP5.59
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 55.59
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(methoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3-methylpentanoate
CID 66943676
[4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 66942670
methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate
CID 66943243
[4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 66944833
methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate
CID 66948100
methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66945951
[4-[(2S)-2-amino-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 66944056
[(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate
CID 66945269
methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
CID 66943125
[(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
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66946055
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 66945328

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-3-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate?
The IUPAC name of [(3S)-3-amino-3-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate (CID 66942551) is [(3S)-3-amino-3-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [(3S)-3-amino-3-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate?
The canonical SMILES for [(3S)-3-amino-3-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate is CCC(C)COC(=O)Oc1ccc(C[C@](N)(CCOC(=O)CC(C)(C)C)C(=O)OC)cc1OC(=O)OCC(C)CC.
What is the InChIKey of [(3S)-3-amino-3-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate?
The InChIKey is KLNXQVXWGBVQPT-MWZSVNGBSA-N. The full InChI is InChI=1S/C30H47NO10/c1-9-20(3)18-38-27(34)40-23-12-11-22(15-24(23)41-28(35)39-19-21(4)10-2)16-30(31,26(33)36-8)13-14-37-25(32)17-29(5,6)7/h11-12,15,20-21H,9-10,13-14,16-19,31H2,1-8H3/t20?,21?,30-/m1/s1.
What are the key properties of [(3S)-3-amino-3-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate?
[(3S)-3-amino-3-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate has a molecular weight of 581.70 g/mol, XLogP of 5.59, 15 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-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 66942551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).