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

C28H43NO8 — CID 91109516

IUPAC[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate
SMILESCCCCCC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1
InChIInChI=1S/C28H43NO8/c1-7-8-9-10-25(30)34-17-20(6)35-28(33)22(29)15-21-11-12-23(36-26(31)13-18(2)3)24(16-21)37-27(32)14-19(4)5/h11-12,16,18-20,22H,7-10,13-15,17,29H2,1-6H3/t20-,22-/m0/s1
InChIKeyNBDJZJNQGMEZCK-UNMCSNQZSA-N
MW521.65 g/mol
LogP4.51
Rot. Bonds16

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

[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate (PubChem CID 91109516) has the molecular formula C28H43NO8 and a molecular weight of 521.65 g/mol. Its IUPAC name is [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate.

Molecular Properties

Compound Name[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate
PubChem CID91109516
Molecular FormulaC28H43NO8
Molecular Weight521.65 g/mol
Exact Mass521.30
IUPAC Name[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate
SMILESCCCCCC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1
InChIInChI=1S/C28H43NO8/c1-7-8-9-10-25(30)34-17-20(6)35-28(33)22(29)15-21-11-12-23(36-26(31)13-18(2)3)24(16-21)37-27(32)14-19(4)5/h11-12,16,18-20,22H,7-10,13-15,17,29H2,1-6H3/t20-,22-/m0/s1
InChIKeyNBDJZJNQGMEZCK-UNMCSNQZSA-N
XLogP4.51
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 54.51
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(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate
CID 90796461
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate
CID 90932195
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate
CID 91490143
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
CID 66950973
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
CID 91233805
[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-[(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-oxo-3-[(2S)-1-pentoxycarbonyloxypropan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91371308
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propoxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate
CID 91174178
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentan-2-yloxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate
CID 91201226
[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 90908921

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate?
The IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate (CID 91109516) is [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate.
What is the SMILES notation for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate?
The canonical SMILES for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate is CCCCCC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1.
What is the InChIKey of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate?
The InChIKey is NBDJZJNQGMEZCK-UNMCSNQZSA-N. The full InChI is InChI=1S/C28H43NO8/c1-7-8-9-10-25(30)34-17-20(6)35-28(33)22(29)15-21-11-12-23(36-26(31)13-18(2)3)24(16-21)37-27(32)14-19(4)5/h11-12,16,18-20,22H,7-10,13-15,17,29H2,1-6H3/t20-,22-/m0/s1.
What are the key properties of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate?
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate has a molecular weight of 521.65 g/mol, XLogP of 4.51, 16 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-methylbutanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate is sourced from PubChem (CID 91109516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).