[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate

C30H47NO8 — CID 90932195

IUPAC[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate
SMILESCCCCCC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1
InChIInChI=1S/C30H47NO8/c1-7-10-11-12-27(32)36-19-22(6)37-30(35)24(31)17-23-13-14-25(38-28(33)15-20(4)8-2)26(18-23)39-29(34)16-21(5)9-3/h13-14,18,20-22,24H,7-12,15-17,19,31H2,1-6H3/t20?,21?,22-,24-/m0/s1
InChIKeyFFCRRNWSMUTPFZ-AELPEBTASA-N
MW549.71 g/mol
LogP5.29
Rot. Bonds18

About [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate

[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate (PubChem CID 90932195) has the molecular formula C30H47NO8 and a molecular weight of 549.71 g/mol. Its IUPAC name is [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate.

Molecular Properties

Compound Name[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate
PubChem CID90932195
Molecular FormulaC30H47NO8
Molecular Weight549.71 g/mol
Exact Mass549.33
IUPAC Name[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate
SMILESCCCCCC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1
InChIInChI=1S/C30H47NO8/c1-7-10-11-12-27(32)36-19-22(6)37-30(35)24(31)17-23-13-14-25(38-28(33)15-20(4)8-2)26(18-23)39-29(34)16-21(5)9-3/h13-14,18,20-22,24H,7-12,15-17,19,31H2,1-6H3/t20?,21?,22-,24-/m0/s1
InChIKeyFFCRRNWSMUTPFZ-AELPEBTASA-N
XLogP5.29
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate
CID 91109516
[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate
CID 91157174
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate
CID 91490143
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate
CID 90796461
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxypropyl] 3-methylpentanoate
CID 91147053
[4-[(2S)-2-amino-3-[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 91446784
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate
CID 90901277
[4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutan-2-yloxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 66947853
[4-[(2S)-2-amino-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate
CID 66945604
[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 90686843
[4-[(2S)-2-amino-3-[(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 66943832
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-pentoxycarbonyloxypropan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91371308

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate?
The IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate (CID 90932195) is [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate.
What is the SMILES notation for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate?
The canonical SMILES for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate is CCCCCC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1.
What is the InChIKey of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate?
The InChIKey is FFCRRNWSMUTPFZ-AELPEBTASA-N. The full InChI is InChI=1S/C30H47NO8/c1-7-10-11-12-27(32)36-19-22(6)37-30(35)24(31)17-23-13-14-25(38-28(33)15-20(4)8-2)26(18-23)39-29(34)16-21(5)9-3/h13-14,18,20-22,24H,7-12,15-17,19,31H2,1-6H3/t20?,21?,22-,24-/m0/s1.
What are the key properties of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate?
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate has a molecular weight of 549.71 g/mol, XLogP of 5.29, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate is sourced from PubChem (CID 90932195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).