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

C16H23NO5 — CID 66808498

IUPACbenzyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO5/c1-16(2,11-18)14(20)15(21)17-9-8-13(19)22-10-12-6-4-3-5-7-12/h3-7,14,18,20H,8-11H2,1-2H3,(H,17,21)/t14-/m0/s1
InChIKeyTWIKTFODCBJEOE-AWEZNQCLSA-N
MW309.36 g/mol
LogP0.62
Rot. Bonds8

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

benzyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate (PubChem CID 66808498) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is benzyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
PubChem CID66808498
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namebenzyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO5/c1-16(2,11-18)14(20)15(21)17-9-8-13(19)22-10-12-6-4-3-5-7-12/h3-7,14,18,20H,8-11H2,1-2H3,(H,17,21)/t14-/m0/s1
InChIKeyTWIKTFODCBJEOE-AWEZNQCLSA-N
XLogP0.62
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?
The IUPAC name of benzyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate (CID 66808498) is benzyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate is CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?
The InChIKey is TWIKTFODCBJEOE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO5/c1-16(2,11-18)14(20)15(21)17-9-8-13(19)22-10-12-6-4-3-5-7-12/h3-7,14,18,20H,8-11H2,1-2H3,(H,17,21)/t14-/m0/s1.
What are the key properties of benzyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?
benzyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate has a molecular weight of 309.36 g/mol, XLogP of 0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate is sourced from PubChem (CID 66808498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).