[(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 2-methylpentanoate

C28H43NO10 — CID 66947891

IUPAC[(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)OCC[C@@](N)(Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)C(=O)OC
InChIInChI=1S/C28H43NO10/c1-10-11-18(2)22(30)35-15-14-28(29,23(31)34-9)17-19-12-13-20(36-24(32)38-26(3,4)5)21(16-19)37-25(33)39-27(6,7)8/h12-13,16,18H,10-11,14-15,17,29H2,1-9H3/t18?,28-/m1/s1
InChIKeyRJCMLCBVLARYOT-VZPMCMERSA-N
MW553.65 g/mol
LogP5.10
Rot. Bonds11

About [(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 2-methylpentanoate

[(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 2-methylpentanoate (PubChem CID 66947891) has the molecular formula C28H43NO10 and a molecular weight of 553.65 g/mol. Its IUPAC name is [(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 2-methylpentanoate.

Molecular Properties

Compound Name[(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 2-methylpentanoate
PubChem CID66947891
Molecular FormulaC28H43NO10
Molecular Weight553.65 g/mol
Exact Mass553.29
IUPAC Name[(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)OCC[C@@](N)(Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)C(=O)OC
InChIInChI=1S/C28H43NO10/c1-10-11-18(2)22(30)35-15-14-28(29,23(31)34-9)17-19-12-13-20(36-24(32)38-26(3,4)5)21(16-19)37-25(33)39-27(6,7)8/h12-13,16,18H,10-11,14-15,17,29H2,1-9H3/t18?,28-/m1/s1
InChIKeyRJCMLCBVLARYOT-VZPMCMERSA-N
XLogP5.10
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 55.10
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[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate
CID 66947232
[4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 66942670
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 66945328
[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(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66945951
methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate
CID 66943015
methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate
CID 66945037
methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 66943147
[(3S)-3-amino-3-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate
CID 66945719
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
[(3S)-3-amino-3-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate
CID 66945316

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 2-methylpentanoate?
The IUPAC name of [(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 2-methylpentanoate (CID 66947891) is [(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 2-methylpentanoate.
What is the SMILES notation for [(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 2-methylpentanoate?
The canonical SMILES for [(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 2-methylpentanoate is CCCC(C)C(=O)OCC[C@@](N)(Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)C(=O)OC.
What is the InChIKey of [(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 2-methylpentanoate?
The InChIKey is RJCMLCBVLARYOT-VZPMCMERSA-N. The full InChI is InChI=1S/C28H43NO10/c1-10-11-18(2)22(30)35-15-14-28(29,23(31)34-9)17-19-12-13-20(36-24(32)38-26(3,4)5)21(16-19)37-25(33)39-27(6,7)8/h12-13,16,18H,10-11,14-15,17,29H2,1-9H3/t18?,28-/m1/s1.
What are the key properties of [(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 2-methylpentanoate?
[(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 2-methylpentanoate has a molecular weight of 553.65 g/mol, XLogP of 5.10, 11 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-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 2-methylpentanoate is sourced from PubChem (CID 66947891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).