[2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]phenyl] 2,3-dimethylbutanoate

C31H49NO9 — CID 66951638

IUPAC[2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]phenyl] 2,3-dimethylbutanoate
SMILESCCCC(C)OC(=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/C31H49NO9/c1-11-12-20(6)38-31(36)39-21(7)17-32-25(30(35)37-10)15-24-13-14-26(40-28(33)22(8)18(2)3)27(16-24)41-29(34)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
InChIKeyFSWVNCLOGAIAKC-RRKYFUOXSA-N
MW579.73 g/mol
LogP5.49
Rot. Bonds16

About [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]phenyl] 2,3-dimethylbutanoate

[2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]phenyl] 2,3-dimethylbutanoate (PubChem CID 66951638) has the molecular formula C31H49NO9 and a molecular weight of 579.73 g/mol. Its IUPAC name is [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]phenyl] 2,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]phenyl] 2,3-dimethylbutanoate
PubChem CID66951638
Molecular FormulaC31H49NO9
Molecular Weight579.73 g/mol
Exact Mass579.34
IUPAC Name[2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]phenyl] 2,3-dimethylbutanoate
SMILESCCCC(C)OC(=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/C31H49NO9/c1-11-12-20(6)38-31(36)39-21(7)17-32-25(30(35)37-10)15-24-13-14-26(40-28(33)22(8)18(2)3)27(16-24)41-29(34)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
InChIKeyFSWVNCLOGAIAKC-RRKYFUOXSA-N
XLogP5.49
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate
CID 66950312
[4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 66945902
(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-2-[2-(3-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid
CID 66949381
1-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate
CID 66951919
1-[[(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate
CID 66951238
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate
CID 66948516
methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxypropylamino)propanoate
CID 66948525
methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
CID 66950685
methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoate
CID 66951673
2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate
CID 66944938
2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate
CID 66944875
[4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 66952202

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]phenyl] 2,3-dimethylbutanoate?
The IUPAC name of [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]phenyl] 2,3-dimethylbutanoate (CID 66951638) is [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]phenyl] 2,3-dimethylbutanoate.
What is the SMILES notation for [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]phenyl] 2,3-dimethylbutanoate?
The canonical SMILES for [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]phenyl] 2,3-dimethylbutanoate is CCCC(C)OC(=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 [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]phenyl] 2,3-dimethylbutanoate?
The InChIKey is FSWVNCLOGAIAKC-RRKYFUOXSA-N. The full InChI is InChI=1S/C31H49NO9/c1-11-12-20(6)38-31(36)39-21(7)17-32-25(30(35)37-10)15-24-13-14-26(40-28(33)22(8)18(2)3)27(16-24)41-29(34)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 [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]phenyl] 2,3-dimethylbutanoate?
[2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]phenyl] 2,3-dimethylbutanoate has a molecular weight of 579.73 g/mol, XLogP of 5.49, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]phenyl] 2,3-dimethylbutanoate is sourced from PubChem (CID 66951638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).