(2S)-2-acetamido-N-(cyanomethyl)-3-phenylpropanamide

C13H15N3O2 — CID 11086036

IUPAC(2S)-2-acetamido-N-(cyanomethyl)-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N
InChIInChI=1S/C13H15N3O2/c1-10(17)16-12(13(18)15-8-7-14)9-11-5-3-2-4-6-11/h2-6,12H,8-9H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKeyITHLBMBCVIAAIX-LBPRGKRZSA-N
MW245.28 g/mol
LogP0.37
Rot. Bonds5

About (2S)-2-acetamido-N-(cyanomethyl)-3-phenylpropanamide

(2S)-2-acetamido-N-(cyanomethyl)-3-phenylpropanamide (PubChem CID 11086036) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is (2S)-2-acetamido-N-(cyanomethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-(cyanomethyl)-3-phenylpropanamide
PubChem CID11086036
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name(2S)-2-acetamido-N-(cyanomethyl)-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N
InChIInChI=1S/C13H15N3O2/c1-10(17)16-12(13(18)15-8-7-14)9-11-5-3-2-4-6-11/h2-6,12H,8-9H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKeyITHLBMBCVIAAIX-LBPRGKRZSA-N
XLogP0.37
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-(cyanomethyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-acetamido-N-(cyanomethyl)-3-phenylpropanamide (CID 11086036) is (2S)-2-acetamido-N-(cyanomethyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-acetamido-N-(cyanomethyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-acetamido-N-(cyanomethyl)-3-phenylpropanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N.
What is the InChIKey of (2S)-2-acetamido-N-(cyanomethyl)-3-phenylpropanamide?
The InChIKey is ITHLBMBCVIAAIX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-10(17)16-12(13(18)15-8-7-14)9-11-5-3-2-4-6-11/h2-6,12H,8-9H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-(cyanomethyl)-3-phenylpropanamide?
(2S)-2-acetamido-N-(cyanomethyl)-3-phenylpropanamide has a molecular weight of 245.28 g/mol, XLogP of 0.37, 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-(cyanomethyl)-3-phenylpropanamide is sourced from PubChem (CID 11086036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).