(2S)-2-amino-N-(1-cyano-2,2-dimethylcyclopropyl)-3-thiophen-2-ylpropanamide

C13H17N3OS — CID 46883469

IUPAC(2S)-2-amino-N-(1-cyano-2,2-dimethylcyclopropyl)-3-thiophen-2-ylpropanamide
SMILESCC1(C)CC1(C#N)NC(=O)[C@@H](N)Cc1cccs1
InChIInChI=1S/C13H17N3OS/c1-12(2)7-13(12,8-14)16-11(17)10(15)6-9-4-3-5-18-9/h3-5,10H,6-7,15H2,1-2H3,(H,16,17)/t10-,13?/m0/s1
InChIKeySTGNLSGQGNWRDX-NKUHCKNESA-N
MW263.37 g/mol
LogP1.43
Rot. Bonds4

About (2S)-2-amino-N-(1-cyano-2,2-dimethylcyclopropyl)-3-thiophen-2-ylpropanamide

(2S)-2-amino-N-(1-cyano-2,2-dimethylcyclopropyl)-3-thiophen-2-ylpropanamide (PubChem CID 46883469) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is (2S)-2-amino-N-(1-cyano-2,2-dimethylcyclopropyl)-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1-cyano-2,2-dimethylcyclopropyl)-3-thiophen-2-ylpropanamide
PubChem CID46883469
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name(2S)-2-amino-N-(1-cyano-2,2-dimethylcyclopropyl)-3-thiophen-2-ylpropanamide
SMILESCC1(C)CC1(C#N)NC(=O)[C@@H](N)Cc1cccs1
InChIInChI=1S/C13H17N3OS/c1-12(2)7-13(12,8-14)16-11(17)10(15)6-9-4-3-5-18-9/h3-5,10H,6-7,15H2,1-2H3,(H,16,17)/t10-,13?/m0/s1
InChIKeySTGNLSGQGNWRDX-NKUHCKNESA-N
XLogP1.43
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-2-amino-N-((S)-1-cyano-2-phenylethyl)-3-(thiophen-2-yl)propanamide
CID 46883427
cis-(S)-2-amino-N-((1S,2S)-1-cyano-2-phenylcyclopropyl)-3-(thiophen-2-yl)propanamide
CID 46883470
Cis-(S)-2-amino-N-((1R,2R)-1-cyano-2-phenylcyclopropyl)-3-(thiophen-2-yl)propanamide
CID 24822701
(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
(S)-2-amino-N-((S)-1-cyano-2-cyclohexylethyl)-3-(thiophen-2-yl)propanamide
CID 46883426
(S)-2-amino-N-((S)-1-cyano-3-phenylpropyl)-3-(thiophen-2-yl)propanamide
CID 46883428
(S)-2-amino-N-(1-cyanocyclopropyl)-3-(thiophen-2-yl)propanamide
CID 46883466
(2S)-2-amino-N-(1-cyano-2-phenylcyclopropyl)-3-thiophen-2-ylpropanamide
CID 46883366
(S)-2-amino-N-(2-cyanopropan-2-yl)-3-(thiophen-2-yl)propanamide
CID 46883467
(S)-2-amino-N-(1-cyanocyclobutyl)-3-(thiophen-2-yl)propanamide
CID 46883468
(S)-2-amino-N-((S)-1-cyano-2,2-dimethylpropyl)-3-(thiophen-2-yl)propanamide
CID 46883465

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1-cyano-2,2-dimethylcyclopropyl)-3-thiophen-2-ylpropanamide?
The IUPAC name of (2S)-2-amino-N-(1-cyano-2,2-dimethylcyclopropyl)-3-thiophen-2-ylpropanamide (CID 46883469) is (2S)-2-amino-N-(1-cyano-2,2-dimethylcyclopropyl)-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-(1-cyano-2,2-dimethylcyclopropyl)-3-thiophen-2-ylpropanamide?
The canonical SMILES for (2S)-2-amino-N-(1-cyano-2,2-dimethylcyclopropyl)-3-thiophen-2-ylpropanamide is CC1(C)CC1(C#N)NC(=O)[C@@H](N)Cc1cccs1.
What is the InChIKey of (2S)-2-amino-N-(1-cyano-2,2-dimethylcyclopropyl)-3-thiophen-2-ylpropanamide?
The InChIKey is STGNLSGQGNWRDX-NKUHCKNESA-N. The full InChI is InChI=1S/C13H17N3OS/c1-12(2)7-13(12,8-14)16-11(17)10(15)6-9-4-3-5-18-9/h3-5,10H,6-7,15H2,1-2H3,(H,16,17)/t10-,13?/m0/s1.
What are the key properties of (2S)-2-amino-N-(1-cyano-2,2-dimethylcyclopropyl)-3-thiophen-2-ylpropanamide?
(2S)-2-amino-N-(1-cyano-2,2-dimethylcyclopropyl)-3-thiophen-2-ylpropanamide has a molecular weight of 263.37 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1-cyano-2,2-dimethylcyclopropyl)-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 46883469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).