[(2S)-2-cyclohexyloxycarbonyloxypropyl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate

C23H31NO9 — CID 91581314

IUPAC[(2S)-2-cyclohexyloxycarbonyloxypropyl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate
SMILESCC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OC2CCCCC2)cc1OC(C)=O
InChIInChI=1S/C23H31NO9/c1-14(30-23(28)33-18-7-5-4-6-8-18)13-29-22(27)19(24)11-17-9-10-20(31-15(2)25)21(12-17)32-16(3)26/h9-10,12,14,18-19H,4-8,11,13,24H2,1-3H3/t14-,19-/m0/s1
InChIKeyQFZAKSPFADNWEN-LIRRHRJNSA-N
MW465.50 g/mol
LogP2.82
Rot. Bonds9

About [(2S)-2-cyclohexyloxycarbonyloxypropyl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate

[(2S)-2-cyclohexyloxycarbonyloxypropyl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate (PubChem CID 91581314) has the molecular formula C23H31NO9 and a molecular weight of 465.50 g/mol. Its IUPAC name is [(2S)-2-cyclohexyloxycarbonyloxypropyl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate.

Molecular Properties

Compound Name[(2S)-2-cyclohexyloxycarbonyloxypropyl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate
PubChem CID91581314
Molecular FormulaC23H31NO9
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name[(2S)-2-cyclohexyloxycarbonyloxypropyl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate
SMILESCC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OC2CCCCC2)cc1OC(C)=O
InChIInChI=1S/C23H31NO9/c1-14(30-23(28)33-18-7-5-4-6-8-18)13-29-22(27)19(24)11-17-9-10-20(31-15(2)25)21(12-17)32-16(3)26/h9-10,12,14,18-19H,4-8,11,13,24H2,1-3H3/t14-,19-/m0/s1
InChIKeyQFZAKSPFADNWEN-LIRRHRJNSA-N
XLogP2.82
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(2S)-2-amino-3-[(2S)-2-cyclohexyloxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 91297264
[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90710729
[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 66943841
[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 66946506
[4-[(2S)-2-amino-3-[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
CID 66944783
[4-[(2S)-2-amino-3-[(2S)-3-cyclohexyloxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 66952353
[(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 90780838
[(2S)-2-methoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91070250
[(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91343084
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] cyclohexanecarboxylate
CID 90907520
[(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 91533054
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propan-2-yloxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
CID 91169478

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-cyclohexyloxycarbonyloxypropyl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate?
The IUPAC name of [(2S)-2-cyclohexyloxycarbonyloxypropyl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate (CID 91581314) is [(2S)-2-cyclohexyloxycarbonyloxypropyl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate.
What is the SMILES notation for [(2S)-2-cyclohexyloxycarbonyloxypropyl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate?
The canonical SMILES for [(2S)-2-cyclohexyloxycarbonyloxypropyl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate is CC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OC2CCCCC2)cc1OC(C)=O.
What is the InChIKey of [(2S)-2-cyclohexyloxycarbonyloxypropyl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate?
The InChIKey is QFZAKSPFADNWEN-LIRRHRJNSA-N. The full InChI is InChI=1S/C23H31NO9/c1-14(30-23(28)33-18-7-5-4-6-8-18)13-29-22(27)19(24)11-17-9-10-20(31-15(2)25)21(12-17)32-16(3)26/h9-10,12,14,18-19H,4-8,11,13,24H2,1-3H3/t14-,19-/m0/s1.
What are the key properties of [(2S)-2-cyclohexyloxycarbonyloxypropyl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate?
[(2S)-2-cyclohexyloxycarbonyloxypropyl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate has a molecular weight of 465.50 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-cyclohexyloxycarbonyloxypropyl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate is sourced from PubChem (CID 91581314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).