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

C29H45NO10 — CID 66946817

IUPACmethyl (2S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate
SMILESCCCCC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1)C(=O)OC
InChIInChI=1S/C29H45NO10/c1-9-12-13-23(31)36-17-16-29(30,24(32)35-8)19-20-14-15-21(37-25(33)39-27(4,5)10-2)22(18-20)38-26(34)40-28(6,7)11-3/h14-15,18H,9-13,16-17,19,30H2,1-8H3/t29-/m1/s1
InChIKeyIVRRNISHIIWYPH-GDLZYMKVSA-N
MW567.68 g/mol
LogP5.63
Rot. Bonds15

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

methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate (PubChem CID 66946817) has the molecular formula C29H45NO10 and a molecular weight of 567.68 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate
PubChem CID66946817
Molecular FormulaC29H45NO10
Molecular Weight567.68 g/mol
Exact Mass567.30
IUPAC Namemethyl (2S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate
SMILESCCCCC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1)C(=O)OC
InChIInChI=1S/C29H45NO10/c1-9-12-13-23(31)36-17-16-29(30,24(32)35-8)19-20-14-15-21(37-25(33)39-27(4,5)10-2)22(18-20)38-26(34)40-28(6,7)11-3/h14-15,18H,9-13,16-17,19,30H2,1-8H3/t29-/m1/s1
InChIKeyIVRRNISHIIWYPH-GDLZYMKVSA-N
XLogP5.63
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 55.63
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 methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate 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

methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate
CID 66948100
[(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate
CID 66947232
methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66945951
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(butoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
CID 66947523
[4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 66944833
[4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate
CID 77204452
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66946055
[(3S)-3-amino-3-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3-methylpentanoate
CID 66943676
methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66944289
[(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate
CID 66948073
[4-[(2S)-2-amino-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 66944056

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate?
The IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate (CID 66946817) is methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate?
The canonical SMILES for methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate is CCCCC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate?
The InChIKey is IVRRNISHIIWYPH-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H45NO10/c1-9-12-13-23(31)36-17-16-29(30,24(32)35-8)19-20-14-15-21(37-25(33)39-27(4,5)10-2)22(18-20)38-26(34)40-28(6,7)11-3/h14-15,18H,9-13,16-17,19,30H2,1-8H3/t29-/m1/s1.
What are the key properties of methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate?
methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate has a molecular weight of 567.68 g/mol, XLogP of 5.63, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate is sourced from PubChem (CID 66946817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).