[4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate

C26H39NO9 — CID 91143473

IUPAC[4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
SMILESCOC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1
InChIInChI=1S/C26H39NO9/c1-16(34-24(31)32-8)15-33-23(30)18(27)11-17-9-10-19(35-21(28)13-25(2,3)4)20(12-17)36-22(29)14-26(5,6)7/h9-10,12,16,18H,11,13-15,27H2,1-8H3/t16-,18-/m0/s1
InChIKeyNUMRNENYOJAERK-WMZOPIPTSA-N
MW509.60 g/mol
LogP3.95
Rot. Bonds10

About [4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate

[4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate (PubChem CID 91143473) has the molecular formula C26H39NO9 and a molecular weight of 509.60 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
PubChem CID91143473
Molecular FormulaC26H39NO9
Molecular Weight509.60 g/mol
Exact Mass509.26
IUPAC Name[4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
SMILESCOC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1
InChIInChI=1S/C26H39NO9/c1-16(34-24(31)32-8)15-33-23(30)18(27)11-17-9-10-19(35-21(28)13-25(2,3)4)20(12-17)36-22(29)14-26(5,6)7/h9-10,12,16,18H,11,13-15,27H2,1-8H3/t16-,18-/m0/s1
InChIKeyNUMRNENYOJAERK-WMZOPIPTSA-N
XLogP3.95
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 53.95
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)-2-amino-3-[(2S)-2-(3,3-dimethylbutanoyloxy)propoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 91018229
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate
CID 90868086
[4-[(2S)-2-amino-3-[(2S)-2-butoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 91021197
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 3,3-dimethylbutanoate
CID 91139064
[(2S)-2-methoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91070250
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-phenoxycarbonyloxypropan-2-yl]oxypropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90825470
[4-[(2S)-2-amino-3-[(2S)-2-(2,2-dimethylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90975841
[4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 91076820
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 91188202
[4-[(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate
CID 91074299
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate
CID 91165077
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate
CID 91353554

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?
The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate (CID 91143473) is [4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?
The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate is COC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1.
What is the InChIKey of [4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?
The InChIKey is NUMRNENYOJAERK-WMZOPIPTSA-N. The full InChI is InChI=1S/C26H39NO9/c1-16(34-24(31)32-8)15-33-23(30)18(27)11-17-9-10-19(35-21(28)13-25(2,3)4)20(12-17)36-22(29)14-26(5,6)7/h9-10,12,16,18H,11,13-15,27H2,1-8H3/t16-,18-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?
[4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate has a molecular weight of 509.60 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 91143473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).