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

C30H47NO8 — CID 91018229

IUPAC[4-[(2S)-2-amino-3-[(2S)-2-(3,3-dimethylbutanoyloxy)propoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
SMILESC[C@@H](COC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)OC(=O)CC(C)(C)C
InChIInChI=1S/C30H47NO8/c1-19(37-24(32)15-28(2,3)4)18-36-27(35)21(31)13-20-11-12-22(38-25(33)16-29(5,6)7)23(14-20)39-26(34)17-30(8,9)10/h11-12,14,19,21H,13,15-18,31H2,1-10H3/t19-,21-/m0/s1
InChIKeyLPEFVLZHDNUEPK-FPOVZHCZSA-N
MW549.71 g/mol
LogP5.15
Rot. Bonds11

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

[4-[(2S)-2-amino-3-[(2S)-2-(3,3-dimethylbutanoyloxy)propoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate (PubChem CID 91018229) has the molecular formula C30H47NO8 and a molecular weight of 549.71 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-2-(3,3-dimethylbutanoyloxy)propoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-[(2S)-2-(3,3-dimethylbutanoyloxy)propoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
PubChem CID91018229
Molecular FormulaC30H47NO8
Molecular Weight549.71 g/mol
Exact Mass549.33
IUPAC Name[4-[(2S)-2-amino-3-[(2S)-2-(3,3-dimethylbutanoyloxy)propoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
SMILESC[C@@H](COC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)OC(=O)CC(C)(C)C
InChIInChI=1S/C30H47NO8/c1-19(37-24(32)15-28(2,3)4)18-36-27(35)21(31)13-20-11-12-22(38-25(33)16-29(5,6)7)23(14-20)39-26(34)17-30(8,9)10/h11-12,14,19,21H,13,15-18,31H2,1-10H3/t19-,21-/m0/s1
InChIKeyLPEFVLZHDNUEPK-FPOVZHCZSA-N
XLogP5.15
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.15
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

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 3,3-dimethylbutanoate
CID 91139064
[4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 91143473
[(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
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-phenoxycarbonyloxypropan-2-yl]oxypropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90825470
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate
CID 91165077
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propanoyloxypropoxy]propyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90693973
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate
CID 91246591
[4-[(2S)-2-amino-3-[(2S)-2-(2,2-dimethylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90975841
[(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 91538806
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 3,3-dimethylbutanoate
CID 90735004
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate
CID 90937925

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-[(2S)-2-(3,3-dimethylbutanoyloxy)propoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?
The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-2-(3,3-dimethylbutanoyloxy)propoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate (CID 91018229) is [4-[(2S)-2-amino-3-[(2S)-2-(3,3-dimethylbutanoyloxy)propoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [4-[(2S)-2-amino-3-[(2S)-2-(3,3-dimethylbutanoyloxy)propoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?
The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-2-(3,3-dimethylbutanoyloxy)propoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate is C[C@@H](COC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)OC(=O)CC(C)(C)C.
What is the InChIKey of [4-[(2S)-2-amino-3-[(2S)-2-(3,3-dimethylbutanoyloxy)propoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?
The InChIKey is LPEFVLZHDNUEPK-FPOVZHCZSA-N. The full InChI is InChI=1S/C30H47NO8/c1-19(37-24(32)15-28(2,3)4)18-36-27(35)21(31)13-20-11-12-22(38-25(33)16-29(5,6)7)23(14-20)39-26(34)17-30(8,9)10/h11-12,14,19,21H,13,15-18,31H2,1-10H3/t19-,21-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-[(2S)-2-(3,3-dimethylbutanoyloxy)propoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?
[4-[(2S)-2-amino-3-[(2S)-2-(3,3-dimethylbutanoyloxy)propoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate has a molecular weight of 549.71 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-[(2S)-2-(3,3-dimethylbutanoyloxy)propoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 91018229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).