(2S)-2-amino-N-(1-methylimidazol-2-yl)-3-phenylpropanamide

C13H16N4O — CID 15837349

IUPAC(2S)-2-amino-N-(1-methylimidazol-2-yl)-3-phenylpropanamide
SMILESCn1ccnc1NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H16N4O/c1-17-8-7-15-13(17)16-12(18)11(14)9-10-5-3-2-4-6-10/h2-8,11H,9,14H2,1H3,(H,15,16,18)/t11-/m0/s1
InChIKeyAQHRRHDHVYOFKW-NSHDSACASA-N
MW244.30 g/mol
LogP0.93
Rot. Bonds4

About (2S)-2-amino-N-(1-methylimidazol-2-yl)-3-phenylpropanamide

(2S)-2-amino-N-(1-methylimidazol-2-yl)-3-phenylpropanamide (PubChem CID 15837349) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is (2S)-2-amino-N-(1-methylimidazol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1-methylimidazol-2-yl)-3-phenylpropanamide
PubChem CID15837349
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name(2S)-2-amino-N-(1-methylimidazol-2-yl)-3-phenylpropanamide
SMILESCn1ccnc1NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H16N4O/c1-17-8-7-15-13(17)16-12(18)11(14)9-10-5-3-2-4-6-10/h2-8,11H,9,14H2,1H3,(H,15,16,18)/t11-/m0/s1
InChIKeyAQHRRHDHVYOFKW-NSHDSACASA-N
XLogP0.93
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(2-methyl-3-pyridinyl)-3-phenylpropanamide
CID 54173969
methyl (4S)-4-amino-5-[(1-methylimidazol-2-yl)amino]-5-oxopentanoate
CID 57173939
(2S)-2-amino-3-methyl-N-(1-methylimidazol-2-yl)butanamide
CID 130993471
2-amino-3-phenyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 61252081
(2R)-2-amino-N-(2,3,4,5,6-pentamethylphenyl)-3-phenylpropanamide
CID 124864491
(2S)-2-amino-N-[(2S)-2-amino-3-phenylpropanoyl]-3-phenylpropanamide
CID 21116073
(2S)-2-amino-N-(4-tert-butylphenyl)-3-phenylpropanamide
CID 22691217
2-amino-N-(2-imidazol-1-ylethyl)-3-phenylpropanamide
CID 61325742
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-methyl-3-oxopyrazin-2-yl)urea
CID 97261191
(2S)-2-amino-N-(2-methylphenyl)-3-phenylpropanamide
CID 22691205
(2R)-2-amino-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide;hydrochloride
CID 70531106
2-(aminomethyl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide
CID 63293627

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1-methylimidazol-2-yl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-(1-methylimidazol-2-yl)-3-phenylpropanamide (CID 15837349) is (2S)-2-amino-N-(1-methylimidazol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-(1-methylimidazol-2-yl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-(1-methylimidazol-2-yl)-3-phenylpropanamide is Cn1ccnc1NC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-(1-methylimidazol-2-yl)-3-phenylpropanamide?
The InChIKey is AQHRRHDHVYOFKW-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N4O/c1-17-8-7-15-13(17)16-12(18)11(14)9-10-5-3-2-4-6-10/h2-8,11H,9,14H2,1H3,(H,15,16,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(1-methylimidazol-2-yl)-3-phenylpropanamide?
(2S)-2-amino-N-(1-methylimidazol-2-yl)-3-phenylpropanamide has a molecular weight of 244.30 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1-methylimidazol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 15837349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).