benzyl N-[(2S)-3,4-dioxo-1-phenylpentan-2-yl]carbamate

C19H19NO4 — CID 14393167

IUPACbenzyl N-[(2S)-3,4-dioxo-1-phenylpentan-2-yl]carbamate
SMILESCC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO4/c1-14(21)18(22)17(12-15-8-4-2-5-9-15)20-19(23)24-13-16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3,(H,20,23)/t17-/m0/s1
InChIKeyPXFQAYDMKWSFIT-KRWDZBQOSA-N
MW325.36 g/mol
LogP2.68
Rot. Bonds7

About benzyl N-[(2S)-3,4-dioxo-1-phenylpentan-2-yl]carbamate

benzyl N-[(2S)-3,4-dioxo-1-phenylpentan-2-yl]carbamate (PubChem CID 14393167) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is benzyl N-[(2S)-3,4-dioxo-1-phenylpentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3,4-dioxo-1-phenylpentan-2-yl]carbamate
PubChem CID14393167
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namebenzyl N-[(2S)-3,4-dioxo-1-phenylpentan-2-yl]carbamate
SMILESCC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO4/c1-14(21)18(22)17(12-15-8-4-2-5-9-15)20-19(23)24-13-16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3,(H,20,23)/t17-/m0/s1
InChIKeyPXFQAYDMKWSFIT-KRWDZBQOSA-N
XLogP2.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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[1-(1-Benzyl-3-Hydroxy-2-Oxo-Propylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3,4-dioxo-1-phenylpentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3,4-dioxo-1-phenylpentan-2-yl]carbamate (CID 14393167) is benzyl N-[(2S)-3,4-dioxo-1-phenylpentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3,4-dioxo-1-phenylpentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3,4-dioxo-1-phenylpentan-2-yl]carbamate is CC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3,4-dioxo-1-phenylpentan-2-yl]carbamate?
The InChIKey is PXFQAYDMKWSFIT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19NO4/c1-14(21)18(22)17(12-15-8-4-2-5-9-15)20-19(23)24-13-16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3,(H,20,23)/t17-/m0/s1.
What are the key properties of benzyl N-[(2S)-3,4-dioxo-1-phenylpentan-2-yl]carbamate?
benzyl N-[(2S)-3,4-dioxo-1-phenylpentan-2-yl]carbamate has a molecular weight of 325.36 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3,4-dioxo-1-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 14393167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).