[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate

C27H41NO9 — CID 66948516

IUPAC[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCCC)C(=O)OC)cc1OC(=O)CCCC
InChIInChI=1S/C27H41NO9/c1-6-9-11-24(29)36-22-14-13-20(17-23(22)37-25(30)12-10-7-2)16-21(26(31)33-5)28-18-19(4)35-27(32)34-15-8-3/h13-14,17,19,21,28H,6-12,15-16,18H2,1-5H3/t19?,21-/m0/s1
InChIKeyRKEDVVBYPMECHG-QWAKEFERSA-N
MW523.62 g/mol
LogP4.50
Rot. Bonds17

About [4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate

[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate (PubChem CID 66948516) has the molecular formula C27H41NO9 and a molecular weight of 523.62 g/mol. Its IUPAC name is [4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate.

Molecular Properties

Compound Name[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate
PubChem CID66948516
Molecular FormulaC27H41NO9
Molecular Weight523.62 g/mol
Exact Mass523.28
IUPAC Name[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCCC)C(=O)OC)cc1OC(=O)CCCC
InChIInChI=1S/C27H41NO9/c1-6-9-11-24(29)36-22-14-13-20(17-23(22)37-25(30)12-10-7-2)16-21(26(31)33-5)28-18-19(4)35-27(32)34-15-8-3/h13-14,17,19,21,28H,6-12,15-16,18H2,1-5H3/t19?,21-/m0/s1
InChIKeyRKEDVVBYPMECHG-QWAKEFERSA-N
XLogP4.50
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 54.50
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

[4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 66952202
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
methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66950653
methyl (2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxypropylamino)propanoate
CID 66948525
[2-(2,2-dimethylpropanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentoxycarbonyloxypropylamino)propyl]phenyl] 2,2-dimethylpropanoate
CID 66949690
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(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate
CID 66949290
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66943798
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66945893
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66943585

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate?
The IUPAC name of [4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate (CID 66948516) is [4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate.
What is the SMILES notation for [4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate?
The canonical SMILES for [4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate is CCCCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCCC)C(=O)OC)cc1OC(=O)CCCC.
What is the InChIKey of [4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate?
The InChIKey is RKEDVVBYPMECHG-QWAKEFERSA-N. The full InChI is InChI=1S/C27H41NO9/c1-6-9-11-24(29)36-22-14-13-20(17-23(22)37-25(30)12-10-7-2)16-21(26(31)33-5)28-18-19(4)35-27(32)34-15-8-3/h13-14,17,19,21,28H,6-12,15-16,18H2,1-5H3/t19?,21-/m0/s1.
What are the key properties of [4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate?
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate has a molecular weight of 523.62 g/mol, XLogP of 4.50, 17 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-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate is sourced from PubChem (CID 66948516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).