[4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate

C31H49NO9 — CID 66945902

IUPAC[4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
SMILESCCCC(C)OC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1)C(=O)OC
InChIInChI=1S/C31H49NO9/c1-9-12-22(6)38-31(36)39-23(7)19-32-25(30(35)37-8)17-24-13-14-26(40-28(33)15-20(4)10-2)27(18-24)41-29(34)16-21(5)11-3/h13-14,18,20-23,25,32H,9-12,15-17,19H2,1-8H3/t20?,21?,22?,23?,25-/m0/s1
InChIKeyXEGVLMCWFPVBQB-RRKYFUOXSA-N
MW579.73 g/mol
LogP5.77
Rot. Bonds18

About [4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate

[4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate (PubChem CID 66945902) has the molecular formula C31H49NO9 and a molecular weight of 579.73 g/mol. Its IUPAC name is [4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate.

Molecular Properties

Compound Name[4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
PubChem CID66945902
Molecular FormulaC31H49NO9
Molecular Weight579.73 g/mol
Exact Mass579.34
IUPAC Name[4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
SMILESCCCC(C)OC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1)C(=O)OC
InChIInChI=1S/C31H49NO9/c1-9-12-22(6)38-31(36)39-23(7)19-32-25(30(35)37-8)17-24-13-14-26(40-28(33)15-20(4)10-2)27(18-24)41-29(34)16-21(5)11-3/h13-14,18,20-23,25,32H,9-12,15-17,19H2,1-8H3/t20?,21?,22?,23?,25-/m0/s1
InChIKeyXEGVLMCWFPVBQB-RRKYFUOXSA-N
XLogP5.77
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 55.77
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

[2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]phenyl] 2,3-dimethylbutanoate
CID 66951638
(2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66947453
[4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 66952202
1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate
CID 66949839
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 66945083
1-[[(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate
CID 66951238
1-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate
CID 66951919
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate
CID 66948516
(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(3-methylpentanoyloxy)propylamino]propanoic acid
CID 66945482
methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
CID 66950685
1-[[(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate
CID 66950312
2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate
CID 66944938

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate?
The IUPAC name of [4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate (CID 66945902) is [4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate.
What is the SMILES notation for [4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate?
The canonical SMILES for [4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate is CCCC(C)OC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1)C(=O)OC.
What is the InChIKey of [4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate?
The InChIKey is XEGVLMCWFPVBQB-RRKYFUOXSA-N. The full InChI is InChI=1S/C31H49NO9/c1-9-12-22(6)38-31(36)39-23(7)19-32-25(30(35)37-8)17-24-13-14-26(40-28(33)15-20(4)10-2)27(18-24)41-29(34)16-21(5)11-3/h13-14,18,20-23,25,32H,9-12,15-17,19H2,1-8H3/t20?,21?,22?,23?,25-/m0/s1.
What are the key properties of [4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate?
[4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate has a molecular weight of 579.73 g/mol, XLogP of 5.77, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate is sourced from PubChem (CID 66945902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).