[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylpentanoate

C31H49NO8 — CID 90988845

IUPAC[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylpentanoate
SMILESCCCC(C)C(=O)O[C@@H](C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1
InChIInChI=1S/C31H49NO8/c1-9-12-21(6)30(35)37-22(7)23(8)38-31(36)25(32)17-24-13-14-26(39-28(33)15-19(4)10-2)27(18-24)40-29(34)16-20(5)11-3/h13-14,18-23,25H,9-12,15-17,32H2,1-8H3/t19?,20?,21?,22-,23-,25-/m0/s1
InChIKeyAWNZXAYOGJQTAO-MLHDWPHVSA-N
MW563.73 g/mol
LogP5.54
Rot. Bonds17

About [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylpentanoate

[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylpentanoate (PubChem CID 90988845) has the molecular formula C31H49NO8 and a molecular weight of 563.73 g/mol. Its IUPAC name is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylpentanoate.

Molecular Properties

Compound Name[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylpentanoate
PubChem CID90988845
Molecular FormulaC31H49NO8
Molecular Weight563.73 g/mol
Exact Mass563.35
IUPAC Name[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylpentanoate
SMILESCCCC(C)C(=O)O[C@@H](C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1
InChIInChI=1S/C31H49NO8/c1-9-12-21(6)30(35)37-22(7)23(8)38-31(36)25(32)17-24-13-14-26(39-28(33)15-19(4)10-2)27(18-24)40-29(34)16-20(5)11-3/h13-14,18-23,25H,9-12,15-17,32H2,1-8H3/t19?,20?,21?,22-,23-,25-/m0/s1
InChIKeyAWNZXAYOGJQTAO-MLHDWPHVSA-N
XLogP5.54
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.73
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-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

[(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate
CID 91289025
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylpentanoate
CID 90841555
[4-[(2S)-2-amino-3-[(2S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 66946186
[4-[(2S)-2-amino-3-[(2S)-3-(3-methylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 66947241
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 91367959
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 91323449
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylpentanoate
CID 90966371
[(3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 66948102
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 91482488
[4-[(2S)-2-amino-3-[(2S)-3-ethoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 66951560
[(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 66950831
[4-[(2S)-2-amino-3-[(2S,3S)-3-butoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 91049067

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylpentanoate?
The IUPAC name of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylpentanoate (CID 90988845) is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylpentanoate.
What is the SMILES notation for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylpentanoate?
The canonical SMILES for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylpentanoate is CCCC(C)C(=O)O[C@@H](C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1.
What is the InChIKey of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylpentanoate?
The InChIKey is AWNZXAYOGJQTAO-MLHDWPHVSA-N. The full InChI is InChI=1S/C31H49NO8/c1-9-12-21(6)30(35)37-22(7)23(8)38-31(36)25(32)17-24-13-14-26(39-28(33)15-19(4)10-2)27(18-24)40-29(34)16-20(5)11-3/h13-14,18-23,25H,9-12,15-17,32H2,1-8H3/t19?,20?,21?,22-,23-,25-/m0/s1.
What are the key properties of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylpentanoate?
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylpentanoate has a molecular weight of 563.73 g/mol, XLogP of 5.54, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylpentanoate is sourced from PubChem (CID 90988845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).