[2-(3,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropoxycarbonyloxy)propylamino]-3-oxopropyl]phenyl] 3,3-dimethylbutanoate

C30H47NO9 — CID 66951131

IUPAC[2-(3,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropoxycarbonyloxy)propylamino]-3-oxopropyl]phenyl] 3,3-dimethylbutanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)NCC(C)OC(=O)OCC(C)C
InChIInChI=1S/C30H47NO9/c1-19(2)18-37-28(35)38-20(3)17-31-22(27(34)36-10)13-21-11-12-23(39-25(32)15-29(4,5)6)24(14-21)40-26(33)16-30(7,8)9/h11-12,14,19-20,22,31H,13,15-18H2,1-10H3/t20?,22-/m0/s1
InChIKeyCPCALOGACDHUIM-IAXKEJLGSA-N
MW565.70 g/mol
LogP5.24
Rot. Bonds13

About [2-(3,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropoxycarbonyloxy)propylamino]-3-oxopropyl]phenyl] 3,3-dimethylbutanoate

[2-(3,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropoxycarbonyloxy)propylamino]-3-oxopropyl]phenyl] 3,3-dimethylbutanoate (PubChem CID 66951131) has the molecular formula C30H47NO9 and a molecular weight of 565.70 g/mol. Its IUPAC name is [2-(3,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropoxycarbonyloxy)propylamino]-3-oxopropyl]phenyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-(3,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropoxycarbonyloxy)propylamino]-3-oxopropyl]phenyl] 3,3-dimethylbutanoate
PubChem CID66951131
Molecular FormulaC30H47NO9
Molecular Weight565.70 g/mol
Exact Mass565.33
IUPAC Name[2-(3,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropoxycarbonyloxy)propylamino]-3-oxopropyl]phenyl] 3,3-dimethylbutanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)NCC(C)OC(=O)OCC(C)C
InChIInChI=1S/C30H47NO9/c1-19(2)18-37-28(35)38-20(3)17-31-22(27(34)36-10)13-21-11-12-23(39-25(32)15-29(4,5)6)24(14-21)40-26(33)16-30(7,8)9/h11-12,14,19-20,22,31H,13,15-18H2,1-10H3/t20?,22-/m0/s1
InChIKeyCPCALOGACDHUIM-IAXKEJLGSA-N
XLogP5.24
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 55.24
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

methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66946031
methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66952056
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(3,3-dimethylbutanoyloxy)propylamino]propanoic acid
CID 66951177
methyl (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoate
CID 66949824
methyl (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66950653
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66947967
[4-[(2S)-3-methoxy-2-[2-(2-methylbutoxycarbonyloxy)propylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 66952202
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66943798
[4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 91143473
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66951511
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxypropylamino)propyl]-2-pentanoyloxyphenyl] pentanoate
CID 66948516
[2-(2,2-dimethylpropanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentoxycarbonyloxypropylamino)propyl]phenyl] 2,2-dimethylpropanoate
CID 66949690

Frequently Asked Questions

What is the IUPAC name of [2-(3,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropoxycarbonyloxy)propylamino]-3-oxopropyl]phenyl] 3,3-dimethylbutanoate?
The IUPAC name of [2-(3,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropoxycarbonyloxy)propylamino]-3-oxopropyl]phenyl] 3,3-dimethylbutanoate (CID 66951131) is [2-(3,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropoxycarbonyloxy)propylamino]-3-oxopropyl]phenyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2-(3,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropoxycarbonyloxy)propylamino]-3-oxopropyl]phenyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2-(3,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropoxycarbonyloxy)propylamino]-3-oxopropyl]phenyl] 3,3-dimethylbutanoate is COC(=O)[C@H](Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)NCC(C)OC(=O)OCC(C)C.
What is the InChIKey of [2-(3,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropoxycarbonyloxy)propylamino]-3-oxopropyl]phenyl] 3,3-dimethylbutanoate?
The InChIKey is CPCALOGACDHUIM-IAXKEJLGSA-N. The full InChI is InChI=1S/C30H47NO9/c1-19(2)18-37-28(35)38-20(3)17-31-22(27(34)36-10)13-21-11-12-23(39-25(32)15-29(4,5)6)24(14-21)40-26(33)16-30(7,8)9/h11-12,14,19-20,22,31H,13,15-18H2,1-10H3/t20?,22-/m0/s1.
What are the key properties of [2-(3,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropoxycarbonyloxy)propylamino]-3-oxopropyl]phenyl] 3,3-dimethylbutanoate?
[2-(3,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropoxycarbonyloxy)propylamino]-3-oxopropyl]phenyl] 3,3-dimethylbutanoate has a molecular weight of 565.70 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropoxycarbonyloxy)propylamino]-3-oxopropyl]phenyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 66951131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).