(2S)-2-amino-N-(cyanomethyl)-4,4-difluoro-5-phenylpentanamide

C13H15F2N3O — CID 87587969

IUPAC(2S)-2-amino-N-(cyanomethyl)-4,4-difluoro-5-phenylpentanamide
SMILESN#CCNC(=O)[C@@H](N)CC(F)(F)Cc1ccccc1
InChIInChI=1S/C13H15F2N3O/c14-13(15,8-10-4-2-1-3-5-10)9-11(17)12(19)18-7-6-16/h1-5,11H,7-9,17H2,(H,18,19)/t11-/m0/s1
InChIKeyFKHKBADNPAGTPL-NSHDSACASA-N
MW267.28 g/mol
LogP1.22
Rot. Bonds6

About (2S)-2-amino-N-(cyanomethyl)-4,4-difluoro-5-phenylpentanamide

(2S)-2-amino-N-(cyanomethyl)-4,4-difluoro-5-phenylpentanamide (PubChem CID 87587969) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S)-2-amino-N-(cyanomethyl)-4,4-difluoro-5-phenylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(cyanomethyl)-4,4-difluoro-5-phenylpentanamide
PubChem CID87587969
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(2S)-2-amino-N-(cyanomethyl)-4,4-difluoro-5-phenylpentanamide
SMILESN#CCNC(=O)[C@@H](N)CC(F)(F)Cc1ccccc1
InChIInChI=1S/C13H15F2N3O/c14-13(15,8-10-4-2-1-3-5-10)9-11(17)12(19)18-7-6-16/h1-5,11H,7-9,17H2,(H,18,19)/t11-/m0/s1
InChIKeyFKHKBADNPAGTPL-NSHDSACASA-N
XLogP1.22
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5,5-difluoro-6-phenylhexanoate
CID 66939796
N-[1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide
CID 76654299
2-amino-N-(cyanomethyl)-2-phenylacetamide
CID 61253687
2-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-5-azaspiro[2.5]octane-5-carboxamide
CID 140542479
(2S)-2-amino-N-(cyanomethyl)-3-(2,6-difluorophenyl)propanamide
CID 87913019
2-amino-N-ethyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 70927054
(2S)-N-(cyanomethyl)-3,3-difluoro-2-phenylpentanediamide
CID 87889620
(2R)-2-amino-N-but-2-ynyl-3-phenylpropanamide
CID 104861124
2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfonylbutanamide;hydrochloride
CID 119957521
2-amino-N-but-2-ynyl-4-phenylbutanamide
CID 114929350
(2S)-2-amino-N-(3,3-dimethylbutyl)-3-phenylpropanamide
CID 83306119
N-(cyanomethyl)-2-hydroxy-2-phenylacetamide
CID 103687126

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(cyanomethyl)-4,4-difluoro-5-phenylpentanamide?
The IUPAC name of (2S)-2-amino-N-(cyanomethyl)-4,4-difluoro-5-phenylpentanamide (CID 87587969) is (2S)-2-amino-N-(cyanomethyl)-4,4-difluoro-5-phenylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(cyanomethyl)-4,4-difluoro-5-phenylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(cyanomethyl)-4,4-difluoro-5-phenylpentanamide is N#CCNC(=O)[C@@H](N)CC(F)(F)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-(cyanomethyl)-4,4-difluoro-5-phenylpentanamide?
The InChIKey is FKHKBADNPAGTPL-NSHDSACASA-N. The full InChI is InChI=1S/C13H15F2N3O/c14-13(15,8-10-4-2-1-3-5-10)9-11(17)12(19)18-7-6-16/h1-5,11H,7-9,17H2,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(cyanomethyl)-4,4-difluoro-5-phenylpentanamide?
(2S)-2-amino-N-(cyanomethyl)-4,4-difluoro-5-phenylpentanamide has a molecular weight of 267.28 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(cyanomethyl)-4,4-difluoro-5-phenylpentanamide is sourced from PubChem (CID 87587969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).