[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate

C29H45NO10 — CID 91422676

IUPAC[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
SMILESCCCCC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1
InChIInChI=1S/C29H45NO10/c1-9-12-13-24(31)36-19(4)18-35-25(32)21(30)16-20-14-15-22(37-26(33)39-28(5,6)10-2)23(17-20)38-27(34)40-29(7,8)11-3/h14-15,17,19,21H,9-13,16,18,30H2,1-8H3/t19-,21-/m0/s1
InChIKeyRHUAAMKZCYUIRE-FPOVZHCZSA-N
MW567.68 g/mol
LogP5.63
Rot. Bonds15

About [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate (PubChem CID 91422676) has the molecular formula C29H45NO10 and a molecular weight of 567.68 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
PubChem CID91422676
Molecular FormulaC29H45NO10
Molecular Weight567.68 g/mol
Exact Mass567.30
IUPAC Name[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
SMILESCCCCC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1
InChIInChI=1S/C29H45NO10/c1-9-12-13-24(31)36-19(4)18-35-25(32)21(30)16-20-14-15-22(37-26(33)39-28(5,6)10-2)23(17-20)38-27(34)40-29(7,8)11-3/h14-15,17,19,21H,9-13,16,18,30H2,1-8H3/t19-,21-/m0/s1
InChIKeyRHUAAMKZCYUIRE-FPOVZHCZSA-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 [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate 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

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate
CID 91255623
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
CID 91536820
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate
CID 91186773
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
CID 91418691
[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91379797
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate
CID 91025877
[(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 90782943
[4-[(2S)-2-amino-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate
CID 66945604
[4-[(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate
CID 91074299
[(2S)-1-(2-methylbutan-2-yloxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate
CID 66946424
[(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 91538806
[(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] butanoate
CID 90840429

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate?
The IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate (CID 91422676) is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate.
What is the SMILES notation for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate?
The canonical SMILES for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate is CCCCC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1.
What is the InChIKey of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate?
The InChIKey is RHUAAMKZCYUIRE-FPOVZHCZSA-N. The full InChI is InChI=1S/C29H45NO10/c1-9-12-13-24(31)36-19(4)18-35-25(32)21(30)16-20-14-15-22(37-26(33)39-28(5,6)10-2)23(17-20)38-27(34)40-29(7,8)11-3/h14-15,17,19,21H,9-13,16,18,30H2,1-8H3/t19-,21-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate?
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate 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 [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate is sourced from PubChem (CID 91422676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).