(2S)-2-amino-N-[(1S)-2-(4-chlorophenyl)-1-cyanoethyl]butanamide

C13H16ClN3O — CID 11817961

IUPAC(2S)-2-amino-N-[(1S)-2-(4-chlorophenyl)-1-cyanoethyl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H](C#N)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3O/c1-2-12(16)13(18)17-11(8-15)7-9-3-5-10(14)6-4-9/h3-6,11-12H,2,7,16H2,1H3,(H,17,18)/t11-,12-/m0/s1
InChIKeyAVEAHVRCQRIZOC-RYUDHWBXSA-N
MW265.74 g/mol
LogP1.63
Rot. Bonds5

About (2S)-2-amino-N-[(1S)-2-(4-chlorophenyl)-1-cyanoethyl]butanamide

(2S)-2-amino-N-[(1S)-2-(4-chlorophenyl)-1-cyanoethyl]butanamide (PubChem CID 11817961) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S)-2-(4-chlorophenyl)-1-cyanoethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1S)-2-(4-chlorophenyl)-1-cyanoethyl]butanamide
PubChem CID11817961
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name(2S)-2-amino-N-[(1S)-2-(4-chlorophenyl)-1-cyanoethyl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H](C#N)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3O/c1-2-12(16)13(18)17-11(8-15)7-9-3-5-10(14)6-4-9/h3-6,11-12H,2,7,16H2,1H3,(H,17,18)/t11-,12-/m0/s1
InChIKeyAVEAHVRCQRIZOC-RYUDHWBXSA-N
XLogP1.63
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S)-2-(4-chlorophenyl)-1-cyanoethyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[(1S)-2-(4-chlorophenyl)-1-cyanoethyl]butanamide (CID 11817961) is (2S)-2-amino-N-[(1S)-2-(4-chlorophenyl)-1-cyanoethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1S)-2-(4-chlorophenyl)-1-cyanoethyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[(1S)-2-(4-chlorophenyl)-1-cyanoethyl]butanamide is CC[C@H](N)C(=O)N[C@H](C#N)Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-amino-N-[(1S)-2-(4-chlorophenyl)-1-cyanoethyl]butanamide?
The InChIKey is AVEAHVRCQRIZOC-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-2-12(16)13(18)17-11(8-15)7-9-3-5-10(14)6-4-9/h3-6,11-12H,2,7,16H2,1H3,(H,17,18)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1S)-2-(4-chlorophenyl)-1-cyanoethyl]butanamide?
(2S)-2-amino-N-[(1S)-2-(4-chlorophenyl)-1-cyanoethyl]butanamide has a molecular weight of 265.74 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1S)-2-(4-chlorophenyl)-1-cyanoethyl]butanamide is sourced from PubChem (CID 11817961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).