(2S)-2-amino-N-benzyl-3-(1H-imidazol-5-yl)propanamide

C13H16N4O — CID 67411095

IUPAC(2S)-2-amino-N-benzyl-3-(1H-imidazol-5-yl)propanamide
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)NCc1ccccc1
InChIInChI=1S/C13H16N4O/c14-12(6-11-8-15-9-17-11)13(18)16-7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H,15,17)(H,16,18)/t12-/m0/s1
InChIKeyLGISFGOFQKSPQS-LBPRGKRZSA-N
MW244.30 g/mol
LogP0.60
Rot. Bonds5

About (2S)-2-amino-N-benzyl-3-(1H-imidazol-5-yl)propanamide

(2S)-2-amino-N-benzyl-3-(1H-imidazol-5-yl)propanamide (PubChem CID 67411095) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is (2S)-2-amino-N-benzyl-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-benzyl-3-(1H-imidazol-5-yl)propanamide
PubChem CID67411095
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name(2S)-2-amino-N-benzyl-3-(1H-imidazol-5-yl)propanamide
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)NCc1ccccc1
InChIInChI=1S/C13H16N4O/c14-12(6-11-8-15-9-17-11)13(18)16-7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H,15,17)(H,16,18)/t12-/m0/s1
InChIKeyLGISFGOFQKSPQS-LBPRGKRZSA-N
XLogP0.60
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-benzyl-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-benzyl-3-(1H-imidazol-5-yl)propanamide (CID 67411095) is (2S)-2-amino-N-benzyl-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-benzyl-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-benzyl-3-(1H-imidazol-5-yl)propanamide is N[C@@H](Cc1cnc[nH]1)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-benzyl-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is LGISFGOFQKSPQS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N4O/c14-12(6-11-8-15-9-17-11)13(18)16-7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H,15,17)(H,16,18)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-benzyl-3-(1H-imidazol-5-yl)propanamide?
(2S)-2-amino-N-benzyl-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 244.30 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-benzyl-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 67411095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).