(2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]butanamide

C13H17N3O — CID 11736400

IUPAC(2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H](C#N)Cc1ccccc1
InChIInChI=1S/C13H17N3O/c1-2-12(15)13(17)16-11(9-14)8-10-6-4-3-5-7-10/h3-7,11-12H,2,8,15H2,1H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyFJZRVMNSJOVOGR-RYUDHWBXSA-N
MW231.30 g/mol
LogP0.97
Rot. Bonds5

About (2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]butanamide

(2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]butanamide (PubChem CID 11736400) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]butanamide
PubChem CID11736400
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name(2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]butanamide
SMILESCC[C@H](N)C(=O)N[C@H](C#N)Cc1ccccc1
InChIInChI=1S/C13H17N3O/c1-2-12(15)13(17)16-11(9-14)8-10-6-4-3-5-7-10/h3-7,11-12H,2,8,15H2,1H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyFJZRVMNSJOVOGR-RYUDHWBXSA-N
XLogP0.97
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(1-phenylpropan-2-yl)butanamide
CID 79022695
(2S)-2-amino-N-pent-1-yn-3-yl-3-phenylpropanamide
CID 106230408
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)butanamide
CID 5077890
3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid
CID 54308046
(2R)-2-amino-N-butan-2-yl-3-phenylpropanamide
CID 78985447
benzyl N-[(1S)-1-cyanopropyl]carbamate
CID 156781711
(2S)-2-amino-N-hex-1-yn-3-yl-3-phenylpropanamide
CID 106230687
2-cyano-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]butanamide
CID 107861085
(2R)-2-amino-3-phenyl-N-(1-phenylpropyl)propanamide
CID 78988694
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
(2S)-2-amino-N-[(1S)-1-cyano-3-phenylpropyl]-3-thiophen-2-ylpropanamide
CID 46883428
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]butanamide (CID 11736400) is (2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]butanamide is CC[C@H](N)C(=O)N[C@H](C#N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]butanamide?
The InChIKey is FJZRVMNSJOVOGR-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-12(15)13(17)16-11(9-14)8-10-6-4-3-5-7-10/h3-7,11-12H,2,8,15H2,1H3,(H,16,17)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]butanamide?
(2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]butanamide has a molecular weight of 231.30 g/mol, XLogP of 0.97, 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)-1-cyano-2-phenylethyl]butanamide is sourced from PubChem (CID 11736400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).