[(2S)-2-(3-methylbutan-2-yloxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate

C26H39NO11 — CID 91093847

IUPAC[(2S)-2-(3-methylbutan-2-yloxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
SMILESCC(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OC(C)C(C)C)cc1OC(=O)OC(C)C
InChIInChI=1S/C26H39NO11/c1-14(2)18(8)36-26(31)35-17(7)13-32-23(28)20(27)11-19-9-10-21(37-24(29)33-15(3)4)22(12-19)38-25(30)34-16(5)6/h9-10,12,14-18,20H,11,13,27H2,1-8H3/t17-,18?,20-/m0/s1
InChIKeyWNNSQBNJNIDPRX-DXCJPMOASA-N
MW541.59 g/mol
LogP4.53
Rot. Bonds12

About [(2S)-2-(3-methylbutan-2-yloxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate

[(2S)-2-(3-methylbutan-2-yloxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate (PubChem CID 91093847) has the molecular formula C26H39NO11 and a molecular weight of 541.59 g/mol. Its IUPAC name is [(2S)-2-(3-methylbutan-2-yloxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate.

Molecular Properties

Compound Name[(2S)-2-(3-methylbutan-2-yloxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
PubChem CID91093847
Molecular FormulaC26H39NO11
Molecular Weight541.59 g/mol
Exact Mass541.25
IUPAC Name[(2S)-2-(3-methylbutan-2-yloxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
SMILESCC(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OC(C)C(C)C)cc1OC(=O)OC(C)C
InChIInChI=1S/C26H39NO11/c1-14(2)18(8)36-26(31)35-17(7)13-32-23(28)20(27)11-19-9-10-21(37-24(29)33-15(3)4)22(12-19)38-25(30)34-16(5)6/h9-10,12,14-18,20H,11,13,27H2,1-8H3/t17-,18?,20-/m0/s1
InChIKeyWNNSQBNJNIDPRX-DXCJPMOASA-N
XLogP4.53
TPSA158.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S)-2-(3-methylbutan-2-yloxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate 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)-2-(2-methylpropoxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91536915
[(2S)-2-butan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91362159
[(2S)-2-methoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91070250
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propan-2-yloxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
CID 91169478
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate
CID 91024740
[(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
CID 154052013
[(2S)-2-propan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate
CID 90844764
[(2S)-1-(3-methylbutan-2-yloxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90795756
[(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91343084
[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90937282
[(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
CID 25066892
1-propan-2-yloxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]propanoate
CID 66945166

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-methylbutan-2-yloxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate?
The IUPAC name of [(2S)-2-(3-methylbutan-2-yloxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate (CID 91093847) is [(2S)-2-(3-methylbutan-2-yloxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate.
What is the SMILES notation for [(2S)-2-(3-methylbutan-2-yloxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate?
The canonical SMILES for [(2S)-2-(3-methylbutan-2-yloxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate is CC(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OC(C)C(C)C)cc1OC(=O)OC(C)C.
What is the InChIKey of [(2S)-2-(3-methylbutan-2-yloxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate?
The InChIKey is WNNSQBNJNIDPRX-DXCJPMOASA-N. The full InChI is InChI=1S/C26H39NO11/c1-14(2)18(8)36-26(31)35-17(7)13-32-23(28)20(27)11-19-9-10-21(37-24(29)33-15(3)4)22(12-19)38-25(30)34-16(5)6/h9-10,12,14-18,20H,11,13,27H2,1-8H3/t17-,18?,20-/m0/s1.
What are the key properties of [(2S)-2-(3-methylbutan-2-yloxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate?
[(2S)-2-(3-methylbutan-2-yloxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate has a molecular weight of 541.59 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-methylbutan-2-yloxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 91093847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).