benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate

C23H27NO5 — CID 71818855

IUPACbenzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO5/c1-23(2,3)29-22(27)24-19(14-17-10-6-4-7-11-17)20(25)15-21(26)28-16-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,24,27)/t19-/m1/s1
InChIKeyRKTYQGDVUPGJQM-LJQANCHMSA-N
MW397.47 g/mol
LogP3.83
Rot. Bonds8

About benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate

benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate (PubChem CID 71818855) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate.

Molecular Properties

Compound Namebenzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
PubChem CID71818855
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Namebenzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO5/c1-23(2,3)29-22(27)24-19(14-17-10-6-4-7-11-17)20(25)15-21(26)28-16-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,24,27)/t19-/m1/s1
InChIKeyRKTYQGDVUPGJQM-LJQANCHMSA-N
XLogP3.83
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate?
The IUPAC name of benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate (CID 71818855) is benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate.
What is the SMILES notation for benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate?
The canonical SMILES for benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate?
The InChIKey is RKTYQGDVUPGJQM-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27NO5/c1-23(2,3)29-22(27)24-19(14-17-10-6-4-7-11-17)20(25)15-21(26)28-16-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,24,27)/t19-/m1/s1.
What are the key properties of benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate?
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate has a molecular weight of 397.47 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate is sourced from PubChem (CID 71818855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).