2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid

C17H22N4O3 — CID 178096968

IUPAC2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1)C(=O)O
InChIInChI=1S/C17H22N4O3/c1-17(2,16(23)24)20-15(22)14(18)8-13-10-21(11-19-13)9-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,18H2,1-2H3,(H,20,22)(H,23,24)/t14-/m0/s1
InChIKeyOOIRCEOLTDWDCG-AWEZNQCLSA-N
MW330.39 g/mol
LogP0.78
Rot. Bonds7

About 2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid

2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid (PubChem CID 178096968) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid
PubChem CID178096968
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1)C(=O)O
InChIInChI=1S/C17H22N4O3/c1-17(2,16(23)24)20-15(22)14(18)8-13-10-21(11-19-13)9-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,18H2,1-2H3,(H,20,22)(H,23,24)/t14-/m0/s1
InChIKeyOOIRCEOLTDWDCG-AWEZNQCLSA-N
XLogP0.78
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(4-tert-butylphenyl)propanamide;dihydrochloride
CID 119671563
(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide
CID 11827812
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride
CID 119794372
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-4,4-dimethylpentyl)propanamide;dihydrochloride
CID 119793086
methyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate
CID 119789404
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-methyl-2-(2-methylphenyl)propyl]propanamide
CID 119756910
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride
CID 119828483
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-methyl-2-(2-methylphenyl)propyl]propanamide;dihydrochloride
CID 119756909
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide
CID 119672782
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide
CID 119694927
2-amino-3-(1-benzylimidazol-4-yl)-N-(1-methylpiperidin-4-yl)propanamide
CID 69137777
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide
CID 119703884

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid (CID 178096968) is 2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid?
The InChIKey is OOIRCEOLTDWDCG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-17(2,16(23)24)20-15(22)14(18)8-13-10-21(11-19-13)9-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,18H2,1-2H3,(H,20,22)(H,23,24)/t14-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid?
2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid has a molecular weight of 330.39 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 178096968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).