methyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate

C19H26N4O3 — CID 119789404

IUPACmethyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C19H26N4O3/c1-19(2,18(25)26-3)12-21-17(24)16(20)9-15-11-23(13-22-15)10-14-7-5-4-6-8-14/h4-8,11,13,16H,9-10,12,20H2,1-3H3,(H,21,24)/t16-/m0/s1
InChIKeyJVKMBHUPPLCVMB-INIZCTEOSA-N
MW358.44 g/mol
LogP1.12
Rot. Bonds8

About methyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate

methyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate (PubChem CID 119789404) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate
PubChem CID119789404
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Namemethyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C19H26N4O3/c1-19(2,18(25)26-3)12-21-17(24)16(20)9-15-11-23(13-22-15)10-14-7-5-4-6-8-14/h4-8,11,13,16H,9-10,12,20H2,1-3H3,(H,21,24)/t16-/m0/s1
InChIKeyJVKMBHUPPLCVMB-INIZCTEOSA-N
XLogP1.12
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate with MolForge

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Related Compounds

(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-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-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide
CID 11827812
2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid
CID 178096968
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 119718202
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-4,4-dimethylpentyl)propanamide;dihydrochloride
CID 119793086
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide
CID 119694927
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 119718248
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide
CID 119672782
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(4-tert-butylphenyl)propanamide;dihydrochloride
CID 119671563

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate (CID 119789404) is methyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.
What is the InChIKey of methyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate?
The InChIKey is JVKMBHUPPLCVMB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-19(2,18(25)26-3)12-21-17(24)16(20)9-15-11-23(13-22-15)10-14-7-5-4-6-8-14/h4-8,11,13,16H,9-10,12,20H2,1-3H3,(H,21,24)/t16-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate?
methyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate has a molecular weight of 358.44 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate is sourced from PubChem (CID 119789404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).