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

C28H43NO10 — CID 66947232

IUPAC[(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate
SMILESCOC(=O)[C@@](N)(CCOC(=O)CCC(C)C)Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H43NO10/c1-18(2)10-13-22(30)35-15-14-28(29,23(31)34-9)17-19-11-12-20(36-24(32)38-26(3,4)5)21(16-19)37-25(33)39-27(6,7)8/h11-12,16,18H,10,13-15,17,29H2,1-9H3/t28-/m1/s1
InChIKeyIQNLZNDYEPKGMV-MUUNZHRXSA-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] 4-methylpentanoate

[(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate (PubChem CID 66947232) 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] 4-methylpentanoate.

Molecular Properties

Compound Name[(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate
PubChem CID66947232
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] 4-methylpentanoate
SMILESCOC(=O)[C@@](N)(CCOC(=O)CCC(C)C)Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H43NO10/c1-18(2)10-13-22(30)35-15-14-28(29,23(31)34-9)17-19-11-12-20(36-24(32)38-26(3,4)5)21(16-19)37-25(33)39-27(6,7)8/h11-12,16,18H,10,13-15,17,29H2,1-9H3/t28-/m1/s1
InChIKeyIQNLZNDYEPKGMV-MUUNZHRXSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate
CID 66948073
[(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 2-methylpentanoate
CID 66947891
methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate
CID 66948100
methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate
CID 66946817
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-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 66943147
[(3S)-3-amino-3-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3-methylpentanoate
CID 66943676
[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(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate
CID 66948674
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-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66946055

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] 4-methylpentanoate?
The IUPAC name of [(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate (CID 66947232) is [(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 4-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] 4-methylpentanoate?
The canonical SMILES for [(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate is COC(=O)[C@@](N)(CCOC(=O)CCC(C)C)Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1.
What is the InChIKey of [(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate?
The InChIKey is IQNLZNDYEPKGMV-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H43NO10/c1-18(2)10-13-22(30)35-15-14-28(29,23(31)34-9)17-19-11-12-20(36-24(32)38-26(3,4)5)21(16-19)37-25(33)39-27(6,7)8/h11-12,16,18H,10,13-15,17,29H2,1-9H3/t28-/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] 4-methylpentanoate?
[(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 4-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] 4-methylpentanoate is sourced from PubChem (CID 66947232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).