benzyl (E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate

C16H21NO5 — CID 51051204

IUPACbenzyl (E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate
SMILESCC(C)(CO)[C@@H](O)C(=O)N/C=C/C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-16(2,11-18)14(20)15(21)17-9-8-13(19)22-10-12-6-4-3-5-7-12/h3-9,14,18,20H,10-11H2,1-2H3,(H,17,21)/b9-8+/t14-/m0/s1
InChIKeyMFPUBRLIWYOEIN-VFNNOXKTSA-N
MW307.35 g/mol
LogP0.74
Rot. Bonds7

About benzyl (E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate

benzyl (E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate (PubChem CID 51051204) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is benzyl (E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate
PubChem CID51051204
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namebenzyl (E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate
SMILESCC(C)(CO)[C@@H](O)C(=O)N/C=C/C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-16(2,11-18)14(20)15(21)17-9-8-13(19)22-10-12-6-4-3-5-7-12/h3-9,14,18,20H,10-11H2,1-2H3,(H,17,21)/b9-8+/t14-/m0/s1
InChIKeyMFPUBRLIWYOEIN-VFNNOXKTSA-N
XLogP0.74
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate?
The IUPAC name of benzyl (E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate (CID 51051204) is benzyl (E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate.
What is the SMILES notation for benzyl (E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate?
The canonical SMILES for benzyl (E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate is CC(C)(CO)[C@@H](O)C(=O)N/C=C/C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate?
The InChIKey is MFPUBRLIWYOEIN-VFNNOXKTSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2,11-18)14(20)15(21)17-9-8-13(19)22-10-12-6-4-3-5-7-12/h3-9,14,18,20H,10-11H2,1-2H3,(H,17,21)/b9-8+/t14-/m0/s1.
What are the key properties of benzyl (E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate?
benzyl (E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate has a molecular weight of 307.35 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate is sourced from PubChem (CID 51051204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).