[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentan-2-yloxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate

C30H47NO9 — CID 91201226

IUPAC[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentan-2-yloxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OC(C)CCC)cc1OC(=O)CCCCC
InChIInChI=1S/C30H47NO9/c1-6-9-11-14-27(32)39-25-17-16-23(19-26(25)40-28(33)15-12-10-7-2)18-24(31)29(34)36-20-22(5)38-30(35)37-21(4)13-8-3/h16-17,19,21-22,24H,6-15,18,20,31H2,1-5H3/t21?,22-,24-/m0/s1
InChIKeyHHLPOMQBXCTZFY-OVOHSDETSA-N
MW565.70 g/mol
LogP5.80
Rot. Bonds19

About [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentan-2-yloxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate

[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentan-2-yloxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate (PubChem CID 91201226) has the molecular formula C30H47NO9 and a molecular weight of 565.70 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentan-2-yloxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentan-2-yloxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate
PubChem CID91201226
Molecular FormulaC30H47NO9
Molecular Weight565.70 g/mol
Exact Mass565.33
IUPAC Name[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentan-2-yloxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OC(C)CCC)cc1OC(=O)CCCCC
InChIInChI=1S/C30H47NO9/c1-6-9-11-14-27(32)39-25-17-16-23(19-26(25)40-28(33)15-12-10-7-2)18-24(31)29(34)36-20-22(5)38-30(35)37-21(4)13-8-3/h16-17,19,21-22,24H,6-15,18,20,31H2,1-5H3/t21?,22-,24-/m0/s1
InChIKeyHHLPOMQBXCTZFY-OVOHSDETSA-N
XLogP5.80
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propoxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate
CID 91174178
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate
CID 90901277
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91151456
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate
CID 91490143
[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
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate
CID 90796461
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-pentoxycarbonyloxypropan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91371308
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
CID 91536820
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropanoyloxy)propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate
CID 91479406
[4-[(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate
CID 91074299
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
CID 91418691

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentan-2-yloxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate?
The IUPAC name of [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentan-2-yloxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate (CID 91201226) is [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentan-2-yloxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate.
What is the SMILES notation for [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentan-2-yloxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate?
The canonical SMILES for [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentan-2-yloxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate is CCCCCC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OC(C)CCC)cc1OC(=O)CCCCC.
What is the InChIKey of [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentan-2-yloxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate?
The InChIKey is HHLPOMQBXCTZFY-OVOHSDETSA-N. The full InChI is InChI=1S/C30H47NO9/c1-6-9-11-14-27(32)39-25-17-16-23(19-26(25)40-28(33)15-12-10-7-2)18-24(31)29(34)36-20-22(5)38-30(35)37-21(4)13-8-3/h16-17,19,21-22,24H,6-15,18,20,31H2,1-5H3/t21?,22-,24-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentan-2-yloxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate?
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentan-2-yloxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate has a molecular weight of 565.70 g/mol, XLogP of 5.80, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentan-2-yloxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate is sourced from PubChem (CID 91201226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).