[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate

C28H43NO8 — CID 91246591

IUPAC[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate
SMILESCC(C)CCC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
InChIInChI=1S/C28H43NO8/c1-17(2)10-13-23(30)35-18(3)16-34-24(31)20(29)14-19-11-12-21(36-25(32)27(4,5)6)22(15-19)37-26(33)28(7,8)9/h11-12,15,17-18,20H,10,13-14,16,29H2,1-9H3/t18-,20-/m0/s1
InChIKeyXAIOTYVSAZIPHA-ICSRJNTNSA-N
MW521.65 g/mol
LogP4.37
Rot. Bonds11

About [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate (PubChem CID 91246591) has the molecular formula C28H43NO8 and a molecular weight of 521.65 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate
PubChem CID91246591
Molecular FormulaC28H43NO8
Molecular Weight521.65 g/mol
Exact Mass521.30
IUPAC Name[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate
SMILESCC(C)CCC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
InChIInChI=1S/C28H43NO8/c1-17(2)10-13-23(30)35-18(3)16-34-24(31)20(29)14-19-11-12-21(36-25(32)27(4,5)6)22(15-19)37-26(33)28(7,8)9/h11-12,15,17-18,20H,10,13-14,16,29H2,1-9H3/t18-,20-/m0/s1
InChIKeyXAIOTYVSAZIPHA-ICSRJNTNSA-N
XLogP4.37
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 54.37
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-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 91188202
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate
CID 90937925
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate
CID 91026182
[4-[(2S)-2-amino-3-[(2S)-2-(3-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 91494833
[4-[(2S)-2-amino-3-[(2S)-2-(3,3-dimethylbutanoyloxy)propoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 91018229
[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutanoyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 91471975
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] cyclohexanecarboxylate
CID 90907520
[(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,2-dimethylpropanoate
CID 91235388
[4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutan-2-yloxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 66946274
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylpropanoate
CID 90832837
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propoxycarbonyloxypropan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 90684608

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate?
The IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate (CID 91246591) is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate.
What is the SMILES notation for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate?
The canonical SMILES for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate is CC(C)CCC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.
What is the InChIKey of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate?
The InChIKey is XAIOTYVSAZIPHA-ICSRJNTNSA-N. The full InChI is InChI=1S/C28H43NO8/c1-17(2)10-13-23(30)35-18(3)16-34-24(31)20(29)14-19-11-12-21(36-25(32)27(4,5)6)22(15-19)37-26(33)28(7,8)9/h11-12,15,17-18,20H,10,13-14,16,29H2,1-9H3/t18-,20-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate?
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate has a molecular weight of 521.65 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate is sourced from PubChem (CID 91246591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).