(2S)-2-acetamido-N-(1-cyanoethyl)-3-phenylpropanamide

C14H17N3O2 — CID 91031779

IUPAC(2S)-2-acetamido-N-(1-cyanoethyl)-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)C#N
InChIInChI=1S/C14H17N3O2/c1-10(9-15)16-14(19)13(17-11(2)18)8-12-6-4-3-5-7-12/h3-7,10,13H,8H2,1-2H3,(H,16,19)(H,17,18)/t10?,13-/m0/s1
InChIKeyKONJBOJBSOMKCH-HQVZTVAUSA-N
MW259.31 g/mol
LogP0.76
Rot. Bonds5

About (2S)-2-acetamido-N-(1-cyanoethyl)-3-phenylpropanamide

(2S)-2-acetamido-N-(1-cyanoethyl)-3-phenylpropanamide (PubChem CID 91031779) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (2S)-2-acetamido-N-(1-cyanoethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-(1-cyanoethyl)-3-phenylpropanamide
PubChem CID91031779
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name(2S)-2-acetamido-N-(1-cyanoethyl)-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)C#N
InChIInChI=1S/C14H17N3O2/c1-10(9-15)16-14(19)13(17-11(2)18)8-12-6-4-3-5-7-12/h3-7,10,13H,8H2,1-2H3,(H,16,19)(H,17,18)/t10?,13-/m0/s1
InChIKeyKONJBOJBSOMKCH-HQVZTVAUSA-N
XLogP0.76
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-acetamido-N-(1-cyanoethyl)-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 2802422
N-(4-methyl-3-oxo-1-phenylpentan-2-yl)acetamide
CID 19002966
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 101146922
2-acetamido-N-(2-fluoroethyl)-3-phenylpropanamide
CID 75581237
N-(1-cyanoethyl)-2-phenylacetamide
CID 61120840
(2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid
CID 173435460
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173
2-acetamido-3-phenylpropanamide;ethane
CID 144643683

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-(1-cyanoethyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-acetamido-N-(1-cyanoethyl)-3-phenylpropanamide (CID 91031779) is (2S)-2-acetamido-N-(1-cyanoethyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-acetamido-N-(1-cyanoethyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-acetamido-N-(1-cyanoethyl)-3-phenylpropanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)C#N.
What is the InChIKey of (2S)-2-acetamido-N-(1-cyanoethyl)-3-phenylpropanamide?
The InChIKey is KONJBOJBSOMKCH-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10(9-15)16-14(19)13(17-11(2)18)8-12-6-4-3-5-7-12/h3-7,10,13H,8H2,1-2H3,(H,16,19)(H,17,18)/t10?,13-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-(1-cyanoethyl)-3-phenylpropanamide?
(2S)-2-acetamido-N-(1-cyanoethyl)-3-phenylpropanamide has a molecular weight of 259.31 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-(1-cyanoethyl)-3-phenylpropanamide is sourced from PubChem (CID 91031779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).