[(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate

C20H27NO10 — CID 91353554

IUPAC[(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate
SMILESCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)C(C)C)cc1OC(=O)OC
InChIInChI=1S/C20H27NO10/c1-11(2)17(22)28-10-12(3)29-18(23)14(21)8-13-6-7-15(30-19(24)26-4)16(9-13)31-20(25)27-5/h6-7,9,11-12,14H,8,10,21H2,1-5H3/t12-,14-/m0/s1
InChIKeyZHQSUVFJSHJACG-JSGCOSHPSA-N
MW441.43 g/mol
LogP1.98
Rot. Bonds9

About [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate

[(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate (PubChem CID 91353554) has the molecular formula C20H27NO10 and a molecular weight of 441.43 g/mol. Its IUPAC name is [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate
PubChem CID91353554
Molecular FormulaC20H27NO10
Molecular Weight441.43 g/mol
Exact Mass441.16
IUPAC Name[(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate
SMILESCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)C(C)C)cc1OC(=O)OC
InChIInChI=1S/C20H27NO10/c1-11(2)17(22)28-10-12(3)29-18(23)14(21)8-13-6-7-15(30-19(24)26-4)16(9-13)31-20(25)27-5/h6-7,9,11-12,14H,8,10,21H2,1-5H3/t12-,14-/m0/s1
InChIKeyZHQSUVFJSHJACG-JSGCOSHPSA-N
XLogP1.98
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate
CID 91315934
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate
CID 91186773
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] benzoate
CID 90934651
[(2S)-2-methoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91070250
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate
CID 91384112
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90766136
[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91385012
[(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride
CID 25066887
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate
CID 91024740
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate
CID 91255623
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropanoyloxy)propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate
CID 91479406
[(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
CID 154052013

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate?
The IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate (CID 91353554) is [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate.
What is the SMILES notation for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate?
The canonical SMILES for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate is COC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)C(C)C)cc1OC(=O)OC.
What is the InChIKey of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate?
The InChIKey is ZHQSUVFJSHJACG-JSGCOSHPSA-N. The full InChI is InChI=1S/C20H27NO10/c1-11(2)17(22)28-10-12(3)29-18(23)14(21)8-13-6-7-15(30-19(24)26-4)16(9-13)31-20(25)27-5/h6-7,9,11-12,14H,8,10,21H2,1-5H3/t12-,14-/m0/s1.
What are the key properties of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate?
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate has a molecular weight of 441.43 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate is sourced from PubChem (CID 91353554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).