[(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate

C30H45NO11 — CID 91533054

IUPAC[(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
SMILESCCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)OC2CCCCC2)cc1OC(=O)OCCCC
InChIInChI=1S/C30H45NO11/c1-5-7-16-36-28(33)41-25-15-14-22(19-26(25)42-29(34)37-17-8-6-2)18-24(31)27(32)38-20(3)21(4)39-30(35)40-23-12-10-9-11-13-23/h14-15,19-21,23-24H,5-13,16-18,31H2,1-4H3/t20-,21-,24-/m0/s1
InChIKeyDIRFAXFLFYPWLM-HFMPRLQTSA-N
MW595.69 g/mol
LogP5.99
Rot. Bonds15

About [(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate

[(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate (PubChem CID 91533054) has the molecular formula C30H45NO11 and a molecular weight of 595.69 g/mol. Its IUPAC name is [(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate.

Molecular Properties

Compound Name[(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
PubChem CID91533054
Molecular FormulaC30H45NO11
Molecular Weight595.69 g/mol
Exact Mass595.30
IUPAC Name[(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
SMILESCCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)OC2CCCCC2)cc1OC(=O)OCCCC
InChIInChI=1S/C30H45NO11/c1-5-7-16-36-28(33)41-25-15-14-22(19-26(25)42-29(34)37-17-8-6-2)18-24(31)27(32)38-20(3)21(4)39-30(35)40-23-12-10-9-11-13-23/h14-15,19-21,23-24H,5-13,16-18,31H2,1-4H3/t20-,21-,24-/m0/s1
InChIKeyDIRFAXFLFYPWLM-HFMPRLQTSA-N
XLogP5.99
TPSA158.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.69
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[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,3S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 91404780
[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 66946506
[(2S,3S)-3-pentoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 90773053
[(2S)-3-(3-methylbutan-2-yloxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
CID 66951154
[(2S,3S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
CID 91280290
[4-[(2S)-2-amino-3-[(2S,3S)-3-butoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 91049067
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
CID 66950024
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] pentanoate
CID 90911495
[(2R,3R)-3-cycloheptyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 91287571
[4-[(2S)-2-amino-3-[(2S,3S)-3-butoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 91567111

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate?
The IUPAC name of [(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate (CID 91533054) is [(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate.
What is the SMILES notation for [(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate?
The canonical SMILES for [(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate is CCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)OC2CCCCC2)cc1OC(=O)OCCCC.
What is the InChIKey of [(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate?
The InChIKey is DIRFAXFLFYPWLM-HFMPRLQTSA-N. The full InChI is InChI=1S/C30H45NO11/c1-5-7-16-36-28(33)41-25-15-14-22(19-26(25)42-29(34)37-17-8-6-2)18-24(31)27(32)38-20(3)21(4)39-30(35)40-23-12-10-9-11-13-23/h14-15,19-21,23-24H,5-13,16-18,31H2,1-4H3/t20-,21-,24-/m0/s1.
What are the key properties of [(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate?
[(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate has a molecular weight of 595.69 g/mol, XLogP of 5.99, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 91533054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).