(2S)-2-amino-N-(1H-imidazol-5-ylmethyl)-4-phenylbutanamide

C14H18N4O — CID 104984531

IUPAC(2S)-2-amino-N-(1H-imidazol-5-ylmethyl)-4-phenylbutanamide
SMILESN[C@@H](CCc1ccccc1)C(=O)NCc1cnc[nH]1
InChIInChI=1S/C14H18N4O/c15-13(7-6-11-4-2-1-3-5-11)14(19)17-9-12-8-16-10-18-12/h1-5,8,10,13H,6-7,9,15H2,(H,16,18)(H,17,19)/t13-/m0/s1
InChIKeyUHCCWMZTLSWPGA-ZDUSSCGKSA-N
MW258.32 g/mol
LogP0.99
Rot. Bonds6

About (2S)-2-amino-N-(1H-imidazol-5-ylmethyl)-4-phenylbutanamide

(2S)-2-amino-N-(1H-imidazol-5-ylmethyl)-4-phenylbutanamide (PubChem CID 104984531) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-2-amino-N-(1H-imidazol-5-ylmethyl)-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1H-imidazol-5-ylmethyl)-4-phenylbutanamide
PubChem CID104984531
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name(2S)-2-amino-N-(1H-imidazol-5-ylmethyl)-4-phenylbutanamide
SMILESN[C@@H](CCc1ccccc1)C(=O)NCc1cnc[nH]1
InChIInChI=1S/C14H18N4O/c15-13(7-6-11-4-2-1-3-5-11)14(19)17-9-12-8-16-10-18-12/h1-5,8,10,13H,6-7,9,15H2,(H,16,18)(H,17,19)/t13-/m0/s1
InChIKeyUHCCWMZTLSWPGA-ZDUSSCGKSA-N
XLogP0.99
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-N-(1H-imidazol-5-ylmethyl)-4-phenylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-(1H-imidazol-5-yl)-N-(3-phenylpropyl)propanamide
CID 156533932
(4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid
CID 10220386
(2R)-2-amino-N-(1H-imidazol-5-ylmethyl)-3-methylbutanamide
CID 79014032
2-amino-N-[(4-methyl-3-pyridinyl)methyl]-4-phenylbutanamide
CID 114955951
(2R)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-phenylbutanamide
CID 166260300
(3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid
CID 67112441
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid
CID 174909825
2-amino-N-[(2-fluorophenyl)methyl]-4-phenylbutanamide
CID 114924929
N-(1H-imidazol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyridine-4-carboxamide
CID 42796385
(3R)-3-amino-4-(1H-imidazol-5-yl)-1-phenylbutan-2-one
CID 22803161
2-amino-N-(2-amino-2-oxoethyl)-4-phenylbutanamide
CID 114924624
4-amino-5-(benzylamino)-5-oxopentanoic acid
CID 64895002

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1H-imidazol-5-ylmethyl)-4-phenylbutanamide?
The IUPAC name of (2S)-2-amino-N-(1H-imidazol-5-ylmethyl)-4-phenylbutanamide (CID 104984531) is (2S)-2-amino-N-(1H-imidazol-5-ylmethyl)-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(1H-imidazol-5-ylmethyl)-4-phenylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(1H-imidazol-5-ylmethyl)-4-phenylbutanamide is N[C@@H](CCc1ccccc1)C(=O)NCc1cnc[nH]1.
What is the InChIKey of (2S)-2-amino-N-(1H-imidazol-5-ylmethyl)-4-phenylbutanamide?
The InChIKey is UHCCWMZTLSWPGA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18N4O/c15-13(7-6-11-4-2-1-3-5-11)14(19)17-9-12-8-16-10-18-12/h1-5,8,10,13H,6-7,9,15H2,(H,16,18)(H,17,19)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-(1H-imidazol-5-ylmethyl)-4-phenylbutanamide?
(2S)-2-amino-N-(1H-imidazol-5-ylmethyl)-4-phenylbutanamide has a molecular weight of 258.32 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1H-imidazol-5-ylmethyl)-4-phenylbutanamide is sourced from PubChem (CID 104984531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).