[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate

C27H41NO8 — CID 91490143

IUPAC[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)CC)cc1OC(=O)CCCCC
InChIInChI=1S/C27H41NO8/c1-5-8-10-12-25(30)35-22-15-14-20(17-23(22)36-26(31)13-11-9-6-2)16-21(28)27(32)34-19(4)18-33-24(29)7-3/h14-15,17,19,21H,5-13,16,18,28H2,1-4H3/t19-,21-/m0/s1
InChIKeySTYFEGNOXASZCQ-FPOVZHCZSA-N
MW507.62 g/mol
LogP4.41
Rot. Bonds17

About [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate

[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate (PubChem CID 91490143) has the molecular formula C27H41NO8 and a molecular weight of 507.62 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate
PubChem CID91490143
Molecular FormulaC27H41NO8
Molecular Weight507.62 g/mol
Exact Mass507.28
IUPAC Name[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)CC)cc1OC(=O)CCCCC
InChIInChI=1S/C27H41NO8/c1-5-8-10-12-25(30)35-22-15-14-20(17-23(22)36-26(31)13-11-9-6-2)16-21(28)27(32)34-19(4)18-33-24(29)7-3/h14-15,17,19,21H,5-13,16,18,28H2,1-4H3/t19-,21-/m0/s1
InChIKeySTYFEGNOXASZCQ-FPOVZHCZSA-N
XLogP4.41
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 54.41
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'}

Analyze [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate
CID 91109516
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate
CID 90796461
[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate
CID 91157174
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate
CID 90932195
[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-oxo-3-[(2S,3S)-3-propanoyloxybutan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate
CID 91281234
[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
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate
CID 90901277
[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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate?
The IUPAC name of [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate (CID 91490143) is [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate.
What is the SMILES notation for [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate?
The canonical SMILES for [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate is CCCCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)CC)cc1OC(=O)CCCCC.
What is the InChIKey of [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate?
The InChIKey is STYFEGNOXASZCQ-FPOVZHCZSA-N. The full InChI is InChI=1S/C27H41NO8/c1-5-8-10-12-25(30)35-22-15-14-20(17-23(22)36-26(31)13-11-9-6-2)16-21(28)27(32)34-19(4)18-33-24(29)7-3/h14-15,17,19,21H,5-13,16,18,28H2,1-4H3/t19-,21-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate?
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate has a molecular weight of 507.62 g/mol, XLogP of 4.41, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate is sourced from PubChem (CID 91490143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).