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

C28H43NO9 — CID 91174178

IUPAC[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propoxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OCCC)cc1OC(=O)CCCCC
InChIInChI=1S/C28H43NO9/c1-5-8-10-12-25(30)37-23-15-14-21(18-24(23)38-26(31)13-11-9-6-2)17-22(29)27(32)35-19-20(4)36-28(33)34-16-7-3/h14-15,18,20,22H,5-13,16-17,19,29H2,1-4H3/t20-,22-/m0/s1
InChIKeyOOQMQEIZZHKWBN-UNMCSNQZSA-N
MW537.65 g/mol
LogP5.02
Rot. Bonds18

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

[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propoxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate (PubChem CID 91174178) has the molecular formula C28H43NO9 and a molecular weight of 537.65 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propoxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propoxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate
PubChem CID91174178
Molecular FormulaC28H43NO9
Molecular Weight537.65 g/mol
Exact Mass537.29
IUPAC Name[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propoxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OCCC)cc1OC(=O)CCCCC
InChIInChI=1S/C28H43NO9/c1-5-8-10-12-25(30)37-23-15-14-21(18-24(23)38-26(31)13-11-9-6-2)17-22(29)27(32)35-19-20(4)36-28(33)34-16-7-3/h14-15,18,20,22H,5-13,16-17,19,29H2,1-4H3/t20-,22-/m0/s1
InChIKeyOOQMQEIZZHKWBN-UNMCSNQZSA-N
XLogP5.02
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 55.02
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-[(2S)-2-(2-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate
CID 90901277
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
CID 91536820
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentan-2-yloxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate
CID 91201226
[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 91574935
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-pentoxycarbonyloxypropan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91371308
[(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate
CID 91045691
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentoxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
CID 90699325
[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate
CID 91381284
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate
CID 91490143
[4-[(2S)-2-amino-3-[(2S)-2-butoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 91021197
[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)-2-(3-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 91494833

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propoxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate?
The IUPAC name of [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propoxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate (CID 91174178) is [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propoxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate.
What is the SMILES notation for [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propoxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate?
The canonical SMILES for [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propoxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate is CCCCCC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OCCC)cc1OC(=O)CCCCC.
What is the InChIKey of [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propoxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate?
The InChIKey is OOQMQEIZZHKWBN-UNMCSNQZSA-N. The full InChI is InChI=1S/C28H43NO9/c1-5-8-10-12-25(30)37-23-15-14-21(18-24(23)38-26(31)13-11-9-6-2)17-22(29)27(32)35-19-20(4)36-28(33)34-16-7-3/h14-15,18,20,22H,5-13,16-17,19,29H2,1-4H3/t20-,22-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propoxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate?
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propoxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate has a molecular weight of 537.65 g/mol, XLogP of 5.02, 18 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-propoxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate is sourced from PubChem (CID 91174178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).