1-[[(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate

C31H49NO8 — CID 66950312

IUPAC1-[[(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate
SMILESCCCC(C)C(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1)C(=O)OC
InChIInChI=1S/C31H49NO8/c1-11-12-20(6)28(33)38-21(7)17-32-25(31(36)37-10)15-24-13-14-26(39-29(34)22(8)18(2)3)27(16-24)40-30(35)23(9)19(4)5/h13-14,16,18-23,25,32H,11-12,15,17H2,1-10H3/t20?,21?,22?,23?,25-/m0/s1
InChIKeyJDPKMOUUJBHSJU-RRKYFUOXSA-N
MW563.73 g/mol
LogP5.12
Rot. Bonds16

About 1-[[(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate

1-[[(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate (PubChem CID 66950312) has the molecular formula C31H49NO8 and a molecular weight of 563.73 g/mol. Its IUPAC name is 1-[[(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate.

Molecular Properties

Compound Name1-[[(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate
PubChem CID66950312
Molecular FormulaC31H49NO8
Molecular Weight563.73 g/mol
Exact Mass563.35
IUPAC Name1-[[(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate
SMILESCCCC(C)C(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1)C(=O)OC
InChIInChI=1S/C31H49NO8/c1-11-12-20(6)28(33)38-21(7)17-32-25(31(36)37-10)15-24-13-14-26(39-29(34)22(8)18(2)3)27(16-24)40-30(35)23(9)19(4)5/h13-14,16,18-23,25,32H,11-12,15,17H2,1-10H3/t20?,21?,22?,23?,25-/m0/s1
InChIKeyJDPKMOUUJBHSJU-RRKYFUOXSA-N
XLogP5.12
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.73
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[[(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-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

[2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]phenyl] 2,3-dimethylbutanoate
CID 66951638
1-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate
CID 66951919
(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpentanoyloxy)propylamino]propanoic acid
CID 66950642
[4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 66945902
1-[[(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate
CID 66951238
(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-2-[2-(3-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid
CID 66949381
[4-[(2S)-2-(ethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate;oxiran-2-one
CID 87212949
(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid
CID 66947665
1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate
CID 66951815
methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
CID 66950685
1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate
CID 66949839
[2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropanoyloxy)ethylamino]-3-oxopropyl]phenyl] 2,3-dimethylbutanoate
CID 66944248

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate?
The IUPAC name of 1-[[(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate (CID 66950312) is 1-[[(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate.
What is the SMILES notation for 1-[[(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate?
The canonical SMILES for 1-[[(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate is CCCC(C)C(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1)C(=O)OC.
What is the InChIKey of 1-[[(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate?
The InChIKey is JDPKMOUUJBHSJU-RRKYFUOXSA-N. The full InChI is InChI=1S/C31H49NO8/c1-11-12-20(6)28(33)38-21(7)17-32-25(31(36)37-10)15-24-13-14-26(39-29(34)22(8)18(2)3)27(16-24)40-30(35)23(9)19(4)5/h13-14,16,18-23,25,32H,11-12,15,17H2,1-10H3/t20?,21?,22?,23?,25-/m0/s1.
What are the key properties of 1-[[(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate?
1-[[(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate has a molecular weight of 563.73 g/mol, XLogP of 5.12, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate is sourced from PubChem (CID 66950312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).