benzyl 4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoate

C17H25NO5 — CID 13344989

IUPACbenzyl 4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoate
SMILESCC(C)(CO)C(O)C(=O)NCCCC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO5/c1-17(2,12-19)15(21)16(22)18-10-6-9-14(20)23-11-13-7-4-3-5-8-13/h3-5,7-8,15,19,21H,6,9-12H2,1-2H3,(H,18,22)
InChIKeyHZBGMOAZLHGOTJ-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.01
Rot. Bonds9

About benzyl 4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoate

benzyl 4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoate (PubChem CID 13344989) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is benzyl 4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoate.

Molecular Properties

Compound Namebenzyl 4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoate
PubChem CID13344989
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Namebenzyl 4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoate
SMILESCC(C)(CO)C(O)C(=O)NCCCC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO5/c1-17(2,12-19)15(21)16(22)18-10-6-9-14(20)23-11-13-7-4-3-5-8-13/h3-5,7-8,15,19,21H,6,9-12H2,1-2H3,(H,18,22)
InChIKeyHZBGMOAZLHGOTJ-UHFFFAOYSA-N
XLogP1.01
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoate?
The IUPAC name of benzyl 4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoate (CID 13344989) is benzyl 4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoate.
What is the SMILES notation for benzyl 4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoate?
The canonical SMILES for benzyl 4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoate is CC(C)(CO)C(O)C(=O)NCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoate?
The InChIKey is HZBGMOAZLHGOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-17(2,12-19)15(21)16(22)18-10-6-9-14(20)23-11-13-7-4-3-5-8-13/h3-5,7-8,15,19,21H,6,9-12H2,1-2H3,(H,18,22).
What are the key properties of benzyl 4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoate?
benzyl 4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoate has a molecular weight of 323.39 g/mol, XLogP of 1.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoate is sourced from PubChem (CID 13344989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).