2-[[(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate

C28H43NO10 — CID 66943681

IUPAC2-[[(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
SMILESCCC(C)CC(=O)OCCN[C@@H](Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1)C(=O)OC
InChIInChI=1S/C28H43NO10/c1-8-20(6)13-25(30)35-12-11-29-22(26(31)34-7)14-21-9-10-23(38-27(32)36-16-18(2)3)24(15-21)39-28(33)37-17-19(4)5/h9-10,15,18-20,22,29H,8,11-14,16-17H2,1-7H3/t20?,22-/m0/s1
InChIKeyMSAVQORLKSVPTA-IAXKEJLGSA-N
MW553.65 g/mol
LogP4.68
Rot. Bonds16

About 2-[[(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate

2-[[(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate (PubChem CID 66943681) has the molecular formula C28H43NO10 and a molecular weight of 553.65 g/mol. Its IUPAC name is 2-[[(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate.

Molecular Properties

Compound Name2-[[(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
PubChem CID66943681
Molecular FormulaC28H43NO10
Molecular Weight553.65 g/mol
Exact Mass553.29
IUPAC Name2-[[(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
SMILESCCC(C)CC(=O)OCCN[C@@H](Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1)C(=O)OC
InChIInChI=1S/C28H43NO10/c1-8-20(6)13-25(30)35-12-11-29-22(26(31)34-7)14-21-9-10-23(38-27(32)36-16-18(2)3)24(15-21)39-28(33)37-17-19(4)5/h9-10,15,18-20,22,29H,8,11-14,16-17H2,1-7H3/t20?,22-/m0/s1
InChIKeyMSAVQORLKSVPTA-IAXKEJLGSA-N
XLogP4.68
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-3-[3,4-di(propanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
CID 66946346
2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
CID 66948256
2-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpropanoate
CID 66946883
methyl (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
CID 66950597
methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
CID 66948160
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 66945083
methyl (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
CID 66947946
2-[[(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylbutanoate
CID 66944557
methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)ethylamino]propanoate
CID 66945051
2-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
CID 66945197
methyl (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
CID 66949824
2-[[(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate
CID 66946270

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate?
The IUPAC name of 2-[[(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate (CID 66943681) is 2-[[(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate.
What is the SMILES notation for 2-[[(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate?
The canonical SMILES for 2-[[(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate is CCC(C)CC(=O)OCCN[C@@H](Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1)C(=O)OC.
What is the InChIKey of 2-[[(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate?
The InChIKey is MSAVQORLKSVPTA-IAXKEJLGSA-N. The full InChI is InChI=1S/C28H43NO10/c1-8-20(6)13-25(30)35-12-11-29-22(26(31)34-7)14-21-9-10-23(38-27(32)36-16-18(2)3)24(15-21)39-28(33)37-17-19(4)5/h9-10,15,18-20,22,29H,8,11-14,16-17H2,1-7H3/t20?,22-/m0/s1.
What are the key properties of 2-[[(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate?
2-[[(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate has a molecular weight of 553.65 g/mol, XLogP of 4.68, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate is sourced from PubChem (CID 66943681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).