benzyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

C23H21N3O3 — CID 11494775

IUPACbenzyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
SMILESN#CCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H21N3O3/c24-12-13-25-22(27)21(26-23(28)29-16-17-6-2-1-3-7-17)15-18-10-11-19-8-4-5-9-20(19)14-18/h1-11,14,21H,13,15-16H2,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyVLRVNSBIFSUWHS-NRFANRHFSA-N
MW387.44 g/mol
LogP3.32
Rot. Bonds7

About benzyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (PubChem CID 11494775) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
PubChem CID11494775
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Namebenzyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
SMILESN#CCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H21N3O3/c24-12-13-25-22(27)21(26-23(28)29-16-17-6-2-1-3-7-17)15-18-10-11-19-8-4-5-9-20(19)14-18/h1-11,14,21H,13,15-16H2,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyVLRVNSBIFSUWHS-NRFANRHFSA-N
XLogP3.32
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (CID 11494775) is benzyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is N#CCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is VLRVNSBIFSUWHS-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21N3O3/c24-12-13-25-22(27)21(26-23(28)29-16-17-6-2-1-3-7-17)15-18-10-11-19-8-4-5-9-20(19)14-18/h1-11,14,21H,13,15-16H2,(H,25,27)(H,26,28)/t21-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 387.44 g/mol, XLogP of 3.32, 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)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11494775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).