[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate

C28H41NO8 — CID 91440886

IUPAC[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
SMILESCCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)C2CCCCC2)cc1OC(=O)CCC
InChIInChI=1S/C28H41NO8/c1-5-10-25(30)36-23-15-14-20(17-24(23)37-26(31)11-6-2)16-22(29)28(33)35-19(4)18(3)34-27(32)21-12-8-7-9-13-21/h14-15,17-19,21-22H,5-13,16,29H2,1-4H3/t18-,19-,22-/m0/s1
InChIKeyDOVWLYLTCWHESK-IPJJNNNSSA-N
MW519.64 g/mol
LogP4.41
Rot. Bonds13

About [(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate

[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate (PubChem CID 91440886) has the molecular formula C28H41NO8 and a molecular weight of 519.64 g/mol. Its IUPAC name is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
PubChem CID91440886
Molecular FormulaC28H41NO8
Molecular Weight519.64 g/mol
Exact Mass519.28
IUPAC Name[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
SMILESCCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)C2CCCCC2)cc1OC(=O)CCC
InChIInChI=1S/C28H41NO8/c1-5-10-25(30)36-23-15-14-20(17-24(23)37-26(31)11-6-2)16-22(29)28(33)35-19(4)18(3)34-27(32)21-12-8-7-9-13-21/h14-15,17-19,21-22H,5-13,16,29H2,1-4H3/t18-,19-,22-/m0/s1
InChIKeyDOVWLYLTCWHESK-IPJJNNNSSA-N
XLogP4.41
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.41
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

[(3S)-3-[(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
CID 66951651
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
CID 91071755
3-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl cyclohexanecarboxylate
CID 66951081
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
CID 66949194
[(2S)-2-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate
CID 66946513
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentanoyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91126721
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate
CID 91536607
[4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 66950946
[(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] cyclopentanecarboxylate
CID 91208937
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate
CID 66947157
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-propanoyloxybutan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate
CID 91281234
2-[(2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoyl]oxypropyl cyclohexanecarboxylate
CID 66945623

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate?
The IUPAC name of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate (CID 91440886) is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate.
What is the SMILES notation for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate?
The canonical SMILES for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate is CCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)C2CCCCC2)cc1OC(=O)CCC.
What is the InChIKey of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate?
The InChIKey is DOVWLYLTCWHESK-IPJJNNNSSA-N. The full InChI is InChI=1S/C28H41NO8/c1-5-10-25(30)36-23-15-14-20(17-24(23)37-26(31)11-6-2)16-22(29)28(33)35-19(4)18(3)34-27(32)21-12-8-7-9-13-21/h14-15,17-19,21-22H,5-13,16,29H2,1-4H3/t18-,19-,22-/m0/s1.
What are the key properties of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate?
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate has a molecular weight of 519.64 g/mol, XLogP of 4.41, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 91440886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).