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

C28H35NO8 — CID 91536607

IUPAC[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate
SMILESCCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)c2ccccc2)cc1OC(=O)CCC
InChIInChI=1S/C28H35NO8/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/h7-9,12-15,17-19,22H,5-6,10-11,16,29H2,1-4H3/t18-,19-,22-/m0/s1
InChIKeyRSJHWTDDYDGYKX-IPJJNNNSSA-N
MW513.59 g/mol
LogP4.14
Rot. Bonds13

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

[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate (PubChem CID 91536607) has the molecular formula C28H35NO8 and a molecular weight of 513.59 g/mol. Its IUPAC name is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate
PubChem CID91536607
Molecular FormulaC28H35NO8
Molecular Weight513.59 g/mol
Exact Mass513.24
IUPAC Name[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate
SMILESCCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)c2ccccc2)cc1OC(=O)CCC
InChIInChI=1S/C28H35NO8/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/h7-9,12-15,17-19,22H,5-6,10-11,16,29H2,1-4H3/t18-,19-,22-/m0/s1
InChIKeyRSJHWTDDYDGYKX-IPJJNNNSSA-N
XLogP4.14
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.14
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,3S)-3-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxybutan-2-yl] benzoate
CID 90711620
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate
CID 91075302
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentanoyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91126721
[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-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
CID 91440886
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-propanoyloxybutan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate
CID 91281234
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91151456
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate
CID 91302426
[(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90794342
[4-[(2S)-2-amino-3-oxo-3-propan-2-yloxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 85471444
[(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate
CID 90950197
[(3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 66948102

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] benzoate?
The IUPAC name of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate (CID 91536607) is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate.
What is the SMILES notation for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate?
The canonical SMILES for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate 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] benzoate?
The InChIKey is RSJHWTDDYDGYKX-IPJJNNNSSA-N. The full InChI is InChI=1S/C28H35NO8/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/h7-9,12-15,17-19,22H,5-6,10-11,16,29H2,1-4H3/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] benzoate?
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] benzoate has a molecular weight of 513.59 g/mol, XLogP of 4.14, 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] benzoate is sourced from PubChem (CID 91536607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).