[2-(2,2-dimethylpropanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentoxycarbonyloxypropylamino)propyl]phenyl] 2,2-dimethylpropanoate

C29H45NO9 — CID 66949690

IUPAC[2-(2,2-dimethylpropanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentoxycarbonyloxypropylamino)propyl]phenyl] 2,2-dimethylpropanoate
SMILESCCCCCOC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)C(=O)OC
InChIInChI=1S/C29H45NO9/c1-10-11-12-15-36-27(34)37-19(2)18-30-21(24(31)35-9)16-20-13-14-22(38-25(32)28(3,4)5)23(17-20)39-26(33)29(6,7)8/h13-14,17,19,21,30H,10-12,15-16,18H2,1-9H3/t19?,21-/m0/s1
InChIKeyWQMVGLWLCUSQNU-QWAKEFERSA-N
MW551.68 g/mol
LogP5.00
Rot. Bonds13

About [2-(2,2-dimethylpropanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentoxycarbonyloxypropylamino)propyl]phenyl] 2,2-dimethylpropanoate

[2-(2,2-dimethylpropanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentoxycarbonyloxypropylamino)propyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 66949690) has the molecular formula C29H45NO9 and a molecular weight of 551.68 g/mol. Its IUPAC name is [2-(2,2-dimethylpropanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentoxycarbonyloxypropylamino)propyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(2,2-dimethylpropanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentoxycarbonyloxypropylamino)propyl]phenyl] 2,2-dimethylpropanoate
PubChem CID66949690
Molecular FormulaC29H45NO9
Molecular Weight551.68 g/mol
Exact Mass551.31
IUPAC Name[2-(2,2-dimethylpropanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentoxycarbonyloxypropylamino)propyl]phenyl] 2,2-dimethylpropanoate
SMILESCCCCCOC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)C(=O)OC
InChIInChI=1S/C29H45NO9/c1-10-11-12-15-36-27(34)37-19(2)18-30-21(24(31)35-9)16-20-13-14-22(38-25(32)28(3,4)5)23(17-20)39-26(33)29(6,7)8/h13-14,17,19,21,30H,10-12,15-16,18H2,1-9H3/t19?,21-/m0/s1
InChIKeyWQMVGLWLCUSQNU-QWAKEFERSA-N
XLogP5.00
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.68
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxypropylamino)propanoate
CID 66948525
methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66950653
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate
CID 66948516
(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66949236
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-butoxycarbonyloxypropylamino)propanoic acid
CID 66948133
[4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 66952202
methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
CID 66950685
1-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate
CID 66949290
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(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313
[2-(3,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropoxycarbonyloxy)propylamino]-3-oxopropyl]phenyl] 3,3-dimethylbutanoate
CID 66951131
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66951468

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentoxycarbonyloxypropylamino)propyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(2,2-dimethylpropanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentoxycarbonyloxypropylamino)propyl]phenyl] 2,2-dimethylpropanoate (CID 66949690) is [2-(2,2-dimethylpropanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentoxycarbonyloxypropylamino)propyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(2,2-dimethylpropanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentoxycarbonyloxypropylamino)propyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(2,2-dimethylpropanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentoxycarbonyloxypropylamino)propyl]phenyl] 2,2-dimethylpropanoate is CCCCCOC(=O)OC(C)CN[C@@H](Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)C(=O)OC.
What is the InChIKey of [2-(2,2-dimethylpropanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentoxycarbonyloxypropylamino)propyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is WQMVGLWLCUSQNU-QWAKEFERSA-N. The full InChI is InChI=1S/C29H45NO9/c1-10-11-12-15-36-27(34)37-19(2)18-30-21(24(31)35-9)16-20-13-14-22(38-25(32)28(3,4)5)23(17-20)39-26(33)29(6,7)8/h13-14,17,19,21,30H,10-12,15-16,18H2,1-9H3/t19?,21-/m0/s1.
What are the key properties of [2-(2,2-dimethylpropanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentoxycarbonyloxypropylamino)propyl]phenyl] 2,2-dimethylpropanoate?
[2-(2,2-dimethylpropanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentoxycarbonyloxypropylamino)propyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 551.68 g/mol, XLogP of 5.00, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentoxycarbonyloxypropylamino)propyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 66949690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).