(2S)-2-amino-N-[(1S)-1-cyano-2-methylpropyl]-3-thiophen-2-ylpropanamide

C12H17N3OS — CID 46883396

IUPAC(2S)-2-amino-N-[(1S)-1-cyano-2-methylpropyl]-3-thiophen-2-ylpropanamide
SMILESCC(C)[C@@H](C#N)NC(=O)[C@@H](N)Cc1cccs1
InChIInChI=1S/C12H17N3OS/c1-8(2)11(7-13)15-12(16)10(14)6-9-4-3-5-17-9/h3-5,8,10-11H,6,14H2,1-2H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyCCYQBXNKMZQPGV-WDEREUQCSA-N
MW251.35 g/mol
LogP1.28
Rot. Bonds5

About (2S)-2-amino-N-[(1S)-1-cyano-2-methylpropyl]-3-thiophen-2-ylpropanamide

(2S)-2-amino-N-[(1S)-1-cyano-2-methylpropyl]-3-thiophen-2-ylpropanamide (PubChem CID 46883396) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S)-1-cyano-2-methylpropyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1S)-1-cyano-2-methylpropyl]-3-thiophen-2-ylpropanamide
PubChem CID46883396
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name(2S)-2-amino-N-[(1S)-1-cyano-2-methylpropyl]-3-thiophen-2-ylpropanamide
SMILESCC(C)[C@@H](C#N)NC(=O)[C@@H](N)Cc1cccs1
InChIInChI=1S/C12H17N3OS/c1-8(2)11(7-13)15-12(16)10(14)6-9-4-3-5-17-9/h3-5,8,10-11H,6,14H2,1-2H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyCCYQBXNKMZQPGV-WDEREUQCSA-N
XLogP1.28
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S)-1-cyano-2-methylpropyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(1S)-1-cyano-2-methylpropyl]-3-thiophen-2-ylpropanamide (CID 46883396) is (2S)-2-amino-N-[(1S)-1-cyano-2-methylpropyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1S)-1-cyano-2-methylpropyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(1S)-1-cyano-2-methylpropyl]-3-thiophen-2-ylpropanamide is CC(C)[C@@H](C#N)NC(=O)[C@@H](N)Cc1cccs1.
What is the InChIKey of (2S)-2-amino-N-[(1S)-1-cyano-2-methylpropyl]-3-thiophen-2-ylpropanamide?
The InChIKey is CCYQBXNKMZQPGV-WDEREUQCSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-8(2)11(7-13)15-12(16)10(14)6-9-4-3-5-17-9/h3-5,8,10-11H,6,14H2,1-2H3,(H,15,16)/t10-,11+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1S)-1-cyano-2-methylpropyl]-3-thiophen-2-ylpropanamide?
(2S)-2-amino-N-[(1S)-1-cyano-2-methylpropyl]-3-thiophen-2-ylpropanamide has a molecular weight of 251.35 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1S)-1-cyano-2-methylpropyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 46883396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).