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

C14H19N3O3S — CID 11716536

IUPACtert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)NCC#N
InChIInChI=1S/C14H19N3O3S/c1-14(2,3)20-13(19)17-11(12(18)16-7-6-15)9-10-5-4-8-21-10/h4-5,8,11H,7,9H2,1-3H3,(H,16,18)(H,17,19)/t11-/m0/s1
InChIKeyYVHNCUDZYGRDIA-NSHDSACASA-N
MW309.39 g/mol
LogP1.82
Rot. Bonds5

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

tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate (PubChem CID 11716536) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
PubChem CID11716536
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Nametert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)NCC#N
InChIInChI=1S/C14H19N3O3S/c1-14(2,3)20-13(19)17-11(12(18)16-7-6-15)9-10-5-4-8-21-10/h4-5,8,11H,7,9H2,1-3H3,(H,16,18)(H,17,19)/t11-/m0/s1
InChIKeyYVHNCUDZYGRDIA-NSHDSACASA-N
XLogP1.82
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(thiophen-3-yl)ethyl]carbamate
CID 11544076
tert-butyl N-[(1S)-2-(1-benzothiophen-3-yl)-1-[(cyanomethyl)carbamoyl]ethyl]carbamate
CID 11703216
(S)-2-amino-N-(cyanomethyl)-3-(thiophen-2-yl)propanamide
CID 46883395
(S)-2-amino-N-((S)-1-cyano-2-methylpropyl)-3-(thiophen-2-yl)propanamide
CID 46883396
3-(Thien-2-yl)-L-alanine, N-BOC protected
CID 2734484
(S)-tert-butyl 1,2-dioxo-1-(thiophen-2-ylmethylamino)heptan-3-ylcarbamate
CID 44375810
(S)-2-amino-N-(2-cyanopropan-2-yl)-3-(thiophen-2-yl)propanamide
CID 46883467
(S)-2-amino-N-((S)-1-cyano-2,2-dimethylpropyl)-3-(thiophen-2-yl)propanamide
CID 46883465
N-[(7-oxo-2-azepanyl)methyl]-2-(2-thienyl)acetamide
CID 91920118
(S)-2-((R)-2-Acetylamino-3-mercapto-propionylamino)-3-thiophen-2-yl-propionamide
CID 44299733
N-(cyanomethyl)-1-(3-thiophen-2-ylpropanoylamino)cyclohexane-1-carboxamide
CID 90665729
N-cyclopentyl-2-methyl-2-(N-methyl-2-(thiophen-2-yl)acetamido)butanamide
CID 3886247

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate (CID 11716536) is tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)NCC#N.
What is the InChIKey of tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?
The InChIKey is YVHNCUDZYGRDIA-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-14(2,3)20-13(19)17-11(12(18)16-7-6-15)9-10-5-4-8-21-10/h4-5,8,11H,7,9H2,1-3H3,(H,16,18)(H,17,19)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate has a molecular weight of 309.39 g/mol, XLogP of 1.82, 5 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-thiophen-2-ylpropan-2-yl]carbamate is sourced from PubChem (CID 11716536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).