(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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Related Compounds

(S)-2-amino-N-((S)-1-cyano-2-(5-phenylthiophen-2-yl)ethyl)-3-(thiophen-2-yl)propanamide
CID 46883464
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(thiophen-2-yl)ethyl]carbamate
CID 11716536
(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
(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-N-[(2S)-4-(ethylamino)-3,4-dioxo-1-thiophen-2-ylbutan-2-yl]-3-methylbutanamide
CID 44405295
N-cyclopentyl-1-[(thiophen-2-ylacetyl)amino]cyclohexanecarboxamide
CID 3438532
(5Z,8Z,11Z,14Z)-N-(1-thiophen-2-ylpropan-2-yl)icosa-5,8,11,14-tetraenamide
CID 10928080
Cis-(S)-2-amino-N-((1R,2R)-1-cyano-2-phenylcyclopropyl)-3-(thiophen-2-yl)propanamide
CID 24822701
(S)-2-amino-N-((S)-1-amino-1-oxo-3-(thiophen-2-yl)propan-2-yl)-3-phenylpropanamide
CID 45379601
(S)-2-amino-N-(cyanomethyl)-3-(thiophen-2-yl)propanamide
CID 46883395
(S)-2-amino-N-((S)-1-cyano-2,2-diphenylethyl)-3-(thiophen-2-yl)propanamide
CID 46883425
(S)-2-amino-N-((S)-1-cyano-2-cyclohexylethyl)-3-(thiophen-2-yl)propanamide
CID 46883426

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).