benzyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate

C20H21NO4 — CID 59510757

IUPACbenzyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate
SMILESCC(=O)C(C(C)=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-14(22)18(15(2)23)19(17-11-7-4-8-12-17)21-20(24)25-13-16-9-5-3-6-10-16/h3-12,18-19H,13H2,1-2H3,(H,21,24)/t19-/m0/s1
InChIKeySVMVHPDNIYLTAF-IBGZPJMESA-N
MW339.39 g/mol
LogP3.45
Rot. Bonds7

About benzyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate

benzyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate (PubChem CID 59510757) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is benzyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate
PubChem CID59510757
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namebenzyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate
SMILESCC(=O)C(C(C)=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-14(22)18(15(2)23)19(17-11-7-4-8-12-17)21-20(24)25-13-16-9-5-3-6-10-16/h3-12,18-19H,13H2,1-2H3,(H,21,24)/t19-/m0/s1
InChIKeySVMVHPDNIYLTAF-IBGZPJMESA-N
XLogP3.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Mdl-28170
CID 72430
Mdl 201053
CID 122019
Benzyloxycarbonyl-L-phenylalanine
CID 70878
(1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl)-Carbamic Acid Benzyl Ester
CID 5287438
benzyl N-({2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl}(phenyl)methyl)carbamate
CID 56947089
N-benzyloxycarbonyl-DL-3-phenylalanine
CID 100081
N-(Benzyloxycarbonyl)-D-phenylalanine
CID 675678
Z-FA-Fmk
CID 5311161
Benzyl 1-phenylethylcarbamate
CID 9837961
(S)-Benzyl (1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 2755911
Phenylmethyl N-((1S)-1-(((1-formyl-2-phenylethyl)amino)carbonyl)-2-methylpropyl)carbamate
CID 11199915
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate?
The IUPAC name of benzyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate (CID 59510757) is benzyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate?
The canonical SMILES for benzyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate is CC(=O)C(C(C)=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate?
The InChIKey is SVMVHPDNIYLTAF-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21NO4/c1-14(22)18(15(2)23)19(17-11-7-4-8-12-17)21-20(24)25-13-16-9-5-3-6-10-16/h3-12,18-19H,13H2,1-2H3,(H,21,24)/t19-/m0/s1.
What are the key properties of benzyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate?
benzyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate has a molecular weight of 339.39 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate is sourced from PubChem (CID 59510757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).