benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate

C19H19N3O3 — CID 14655218

IUPACbenzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESN#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H19N3O3/c20-11-12-21-18(23)17(13-15-7-3-1-4-8-15)22-19(24)25-14-16-9-5-2-6-10-16/h1-10,17H,12-14H2,(H,21,23)(H,22,24)/t17-/m0/s1
InChIKeyQXQAFIAKTXDYFI-KRWDZBQOSA-N
MW337.38 g/mol
LogP2.16
Rot. Bonds7

About benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 14655218) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID14655218
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Namebenzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESN#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H19N3O3/c20-11-12-21-18(23)17(13-15-7-3-1-4-8-15)22-19(24)25-14-16-9-5-2-6-10-16/h1-10,17H,12-14H2,(H,21,23)(H,22,24)/t17-/m0/s1
InChIKeyQXQAFIAKTXDYFI-KRWDZBQOSA-N
XLogP2.16
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 462382
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Carbobenzoxycarbonyl-phenylalanyl-alaninyldiazomethane
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Benzyloxycarbonyl-L-phenylalanine
CID 70878
MG-115
CID 9868928
MG-262
CID 490002
Tl-3-093
CID 444425
(1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl)-Carbamic Acid Benzyl Ester
CID 5287438

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate (CID 14655218) is benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate is N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is QXQAFIAKTXDYFI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19N3O3/c20-11-12-21-18(23)17(13-15-7-3-1-4-8-15)22-19(24)25-14-16-9-5-2-6-10-16/h1-10,17H,12-14H2,(H,21,23)(H,22,24)/t17-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 337.38 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 14655218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).