tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

C17H23N3O4 — CID 11631355

IUPACtert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)NCC#N
InChIInChI=1S/C17H23N3O4/c1-17(2,3)24-16(22)20-14(15(21)19-10-9-18)12-23-11-13-7-5-4-6-8-13/h4-8,14H,10-12H2,1-3H3,(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyOWYLKQJCVBXMAC-AWEZNQCLSA-N
MW333.39 g/mol
LogP1.74
Rot. Bonds7

About tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (PubChem CID 11631355) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
PubChem CID11631355
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Nametert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)NCC#N
InChIInChI=1S/C17H23N3O4/c1-17(2,3)24-16(22)20-14(15(21)19-10-9-18)12-23-11-13-7-5-4-6-8-13/h4-8,14H,10-12H2,1-3H3,(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyOWYLKQJCVBXMAC-AWEZNQCLSA-N
XLogP1.74
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (CID 11631355) is tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)NCC#N.
What is the InChIKey of tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The InChIKey is OWYLKQJCVBXMAC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-17(2,3)24-16(22)20-14(15(21)19-10-9-18)12-23-11-13-7-5-4-6-8-13/h4-8,14H,10-12H2,1-3H3,(H,19,21)(H,20,22)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate has a molecular weight of 333.39 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is sourced from PubChem (CID 11631355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).