tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C18H22N4O3 — CID 11588182

IUPACtert-butyl N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC#N
InChIInChI=1S/C18H22N4O3/c1-18(2,3)25-17(24)22-15(16(23)20-9-8-19)10-12-11-21-14-7-5-4-6-13(12)14/h4-7,11,15,21H,9-10H2,1-3H3,(H,20,23)(H,22,24)/t15-/m0/s1
InChIKeySDZKELBCDXVVFO-HNNXBMFYSA-N
MW342.40 g/mol
LogP2.24
Rot. Bonds5

About tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 11588182) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID11588182
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nametert-butyl N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC#N
InChIInChI=1S/C18H22N4O3/c1-18(2,3)25-17(24)22-15(16(23)20-9-8-19)10-12-11-21-14-7-5-4-6-13(12)14/h4-7,11,15,21H,9-10H2,1-3H3,(H,20,23)(H,22,24)/t15-/m0/s1
InChIKeySDZKELBCDXVVFO-HNNXBMFYSA-N
XLogP2.24
TPSA107.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.24
H-Bond Donors ≤ 53
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 tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 11588182) is tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC#N.
What is the InChIKey of tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is SDZKELBCDXVVFO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-18(2,3)25-17(24)22-15(16(23)20-9-8-19)10-12-11-21-14-7-5-4-6-13(12)14/h4-7,11,15,21H,9-10H2,1-3H3,(H,20,23)(H,22,24)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 342.40 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11588182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).