methyl (2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoate

C14H17N3O2 — CID 7017202

IUPACmethyl (2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NCc1ccccc1
InChIInChI=1S/C14H17N3O2/c1-19-14(18)13(7-12-9-15-10-17-12)16-8-11-5-3-2-4-6-11/h2-6,9-10,13,16H,7-8H2,1H3,(H,15,17)/t13-/m0/s1
InChIKeyZVJJJFLRYHVRLN-ZDUSSCGKSA-N
MW259.31 g/mol
LogP1.28
Rot. Bonds6

About methyl (2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoate

methyl (2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoate (PubChem CID 7017202) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl (2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoate
PubChem CID7017202
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl (2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NCc1ccccc1
InChIInChI=1S/C14H17N3O2/c1-19-14(18)13(7-12-9-15-10-17-12)16-8-11-5-3-2-4-6-11/h2-6,9-10,13,16H,7-8H2,1H3,(H,15,17)/t13-/m0/s1
InChIKeyZVJJJFLRYHVRLN-ZDUSSCGKSA-N
XLogP1.28
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Phe-His
CID 9966159
N-Benzoylhistidine
CID 100001
Methyl 3-(1-Benzyl-1H-imidazol-5-yl)-propanoate
CID 14535954
N-(Carboxymethyl)-N-(3-Phenylpropyl)glycyl-N-Methyl-L-Histidinamide
CID 54589400
Methyl N-(Carboxymethyl)-N-(3-Phenylpropyl)glycyl-L-Histidinate
CID 71297169
Benzyl-methyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10802230
Histidylphenylalanine
CID 152198
2-[[2-[[(2s)-3-(3h-Imidazol-4-Yl)-1-Methoxy-1-Oxo-Propan-2-Yl]amino]-2-Oxo-Ethyl]-(Phenylmethyl)amino]ethanoic Acid
CID 53378106
Methyl N-(Carboxymethyl)-N-(2-Phenylethyl)glycyl-L-Histidinate
CID 67422054
(2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dimethylphenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid
CID 24776247
p-Tolyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10491513
(4-Fluoro-benzyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10588560

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoate (CID 7017202) is methyl (2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NCc1ccccc1.
What is the InChIKey of methyl (2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is ZVJJJFLRYHVRLN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-19-14(18)13(7-12-9-15-10-17-12)16-8-11-5-3-2-4-6-11/h2-6,9-10,13,16H,7-8H2,1H3,(H,15,17)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 259.31 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 7017202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).