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

C22H25N3O3 — CID 11646581

IUPACtert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-phenylphenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)NCC#N
InChIInChI=1S/C22H25N3O3/c1-22(2,3)28-21(27)25-19(20(26)24-13-12-23)15-16-8-7-11-18(14-16)17-9-5-4-6-10-17/h4-11,14,19H,13,15H2,1-3H3,(H,24,26)(H,25,27)/t19-/m0/s1
InChIKeyXQLNGZGAQZEDSJ-IBGZPJMESA-N
MW379.46 g/mol
LogP3.43
Rot. Bonds6

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

tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-phenylphenyl)propan-2-yl]carbamate (PubChem CID 11646581) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-phenylphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-phenylphenyl)propan-2-yl]carbamate
PubChem CID11646581
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Nametert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-phenylphenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)NCC#N
InChIInChI=1S/C22H25N3O3/c1-22(2,3)28-21(27)25-19(20(26)24-13-12-23)15-16-8-7-11-18(14-16)17-9-5-4-6-10-17/h4-11,14,19H,13,15H2,1-3H3,(H,24,26)(H,25,27)/t19-/m0/s1
InChIKeyXQLNGZGAQZEDSJ-IBGZPJMESA-N
XLogP3.43
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.43
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 tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-phenylphenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-phenylphenyl)propan-2-yl]carbamate (CID 11646581) is tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-phenylphenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-phenylphenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-phenylphenyl)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)NCC#N.
What is the InChIKey of tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-phenylphenyl)propan-2-yl]carbamate?
The InChIKey is XQLNGZGAQZEDSJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N3O3/c1-22(2,3)28-21(27)25-19(20(26)24-13-12-23)15-16-8-7-11-18(14-16)17-9-5-4-6-10-17/h4-11,14,19H,13,15H2,1-3H3,(H,24,26)(H,25,27)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-phenylphenyl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-phenylphenyl)propan-2-yl]carbamate has a molecular weight of 379.46 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-phenylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 11646581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).