benzyl 4-[[2-hydroxy-3,3-dimethyl-4-(2-methylpropanoyloxy)butanoyl]amino]butanoate

C21H31NO6 — CID 13367336

IUPACbenzyl 4-[[2-hydroxy-3,3-dimethyl-4-(2-methylpropanoyloxy)butanoyl]amino]butanoate
SMILESCC(C)C(=O)OCC(C)(C)C(O)C(=O)NCCCC(=O)OCc1ccccc1
InChIInChI=1S/C21H31NO6/c1-15(2)20(26)28-14-21(3,4)18(24)19(25)22-12-8-11-17(23)27-13-16-9-6-5-7-10-16/h5-7,9-10,15,18,24H,8,11-14H2,1-4H3,(H,22,25)
InChIKeyOWHRDRMWBYIWTL-UHFFFAOYSA-N
MW393.48 g/mol
LogP2.21
Rot. Bonds11

About benzyl 4-[[2-hydroxy-3,3-dimethyl-4-(2-methylpropanoyloxy)butanoyl]amino]butanoate

benzyl 4-[[2-hydroxy-3,3-dimethyl-4-(2-methylpropanoyloxy)butanoyl]amino]butanoate (PubChem CID 13367336) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is benzyl 4-[[2-hydroxy-3,3-dimethyl-4-(2-methylpropanoyloxy)butanoyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl 4-[[2-hydroxy-3,3-dimethyl-4-(2-methylpropanoyloxy)butanoyl]amino]butanoate
PubChem CID13367336
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Namebenzyl 4-[[2-hydroxy-3,3-dimethyl-4-(2-methylpropanoyloxy)butanoyl]amino]butanoate
SMILESCC(C)C(=O)OCC(C)(C)C(O)C(=O)NCCCC(=O)OCc1ccccc1
InChIInChI=1S/C21H31NO6/c1-15(2)20(26)28-14-21(3,4)18(24)19(25)22-12-8-11-17(23)27-13-16-9-6-5-7-10-16/h5-7,9-10,15,18,24H,8,11-14H2,1-4H3,(H,22,25)
InChIKeyOWHRDRMWBYIWTL-UHFFFAOYSA-N
XLogP2.21
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2-hydroxy-3,3-dimethyl-4-(2-methylpropanoyloxy)butanoyl]amino]butanoate?
The IUPAC name of benzyl 4-[[2-hydroxy-3,3-dimethyl-4-(2-methylpropanoyloxy)butanoyl]amino]butanoate (CID 13367336) is benzyl 4-[[2-hydroxy-3,3-dimethyl-4-(2-methylpropanoyloxy)butanoyl]amino]butanoate.
What is the SMILES notation for benzyl 4-[[2-hydroxy-3,3-dimethyl-4-(2-methylpropanoyloxy)butanoyl]amino]butanoate?
The canonical SMILES for benzyl 4-[[2-hydroxy-3,3-dimethyl-4-(2-methylpropanoyloxy)butanoyl]amino]butanoate is CC(C)C(=O)OCC(C)(C)C(O)C(=O)NCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[[2-hydroxy-3,3-dimethyl-4-(2-methylpropanoyloxy)butanoyl]amino]butanoate?
The InChIKey is OWHRDRMWBYIWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6/c1-15(2)20(26)28-14-21(3,4)18(24)19(25)22-12-8-11-17(23)27-13-16-9-6-5-7-10-16/h5-7,9-10,15,18,24H,8,11-14H2,1-4H3,(H,22,25).
What are the key properties of benzyl 4-[[2-hydroxy-3,3-dimethyl-4-(2-methylpropanoyloxy)butanoyl]amino]butanoate?
benzyl 4-[[2-hydroxy-3,3-dimethyl-4-(2-methylpropanoyloxy)butanoyl]amino]butanoate has a molecular weight of 393.48 g/mol, XLogP of 2.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[2-hydroxy-3,3-dimethyl-4-(2-methylpropanoyloxy)butanoyl]amino]butanoate is sourced from PubChem (CID 13367336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).