1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate

C22H31NO8 — CID 66951815

IUPAC1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate
SMILESCCCCC(=O)OC(C)CN[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC
InChIInChI=1S/C22H31NO8/c1-6-7-8-21(26)29-14(2)13-23-18(22(27)28-5)11-17-9-10-19(30-15(3)24)20(12-17)31-16(4)25/h9-10,12,14,18,23H,6-8,11,13H2,1-5H3/t14?,18-/m0/s1
InChIKeyFHJSOCNHRVNMGS-IBYPIGCZSA-N
MW437.49 g/mol
LogP2.33
Rot. Bonds12

About 1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate

1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate (PubChem CID 66951815) has the molecular formula C22H31NO8 and a molecular weight of 437.49 g/mol. Its IUPAC name is 1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate.

Molecular Properties

Compound Name1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate
PubChem CID66951815
Molecular FormulaC22H31NO8
Molecular Weight437.49 g/mol
Exact Mass437.20
IUPAC Name1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate
SMILESCCCCC(=O)OC(C)CN[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC
InChIInChI=1S/C22H31NO8/c1-6-7-8-21(26)29-14(2)13-23-18(22(27)28-5)11-17-9-10-19(30-15(3)24)20(12-17)31-16(4)25/h9-10,12,14,18,23H,6-8,11,13H2,1-5H3/t14?,18-/m0/s1
InChIKeyFHJSOCNHRVNMGS-IBYPIGCZSA-N
XLogP2.33
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate
CID 66949290
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate
CID 66948516
[4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 66952202
(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(2-pentanoyloxypropylamino)propanoic acid
CID 66949275
methyl (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
CID 66950685
methyl (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
CID 66949824
(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid
CID 66944148
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(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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate?
The IUPAC name of 1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate (CID 66951815) is 1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate.
What is the SMILES notation for 1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate?
The canonical SMILES for 1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate is CCCCC(=O)OC(C)CN[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC.
What is the InChIKey of 1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate?
The InChIKey is FHJSOCNHRVNMGS-IBYPIGCZSA-N. The full InChI is InChI=1S/C22H31NO8/c1-6-7-8-21(26)29-14(2)13-23-18(22(27)28-5)11-17-9-10-19(30-15(3)24)20(12-17)31-16(4)25/h9-10,12,14,18,23H,6-8,11,13H2,1-5H3/t14?,18-/m0/s1.
What are the key properties of 1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate?
1-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate has a molecular weight of 437.49 g/mol, XLogP of 2.33, 12 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-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl pentanoate is sourced from PubChem (CID 66951815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).