ethyl (2S)-2-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-3-phenylpropanoate

C17H20N4O3 — CID 94800392

IUPACethyl (2S)-2-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](CNC(=O)c1nccnc1N)Cc1ccccc1
InChIInChI=1S/C17H20N4O3/c1-2-24-17(23)13(10-12-6-4-3-5-7-12)11-21-16(22)14-15(18)20-9-8-19-14/h3-9,13H,2,10-11H2,1H3,(H2,18,20)(H,21,22)/t13-/m0/s1
InChIKeyJRUSDWWNCDWNPM-ZDUSSCGKSA-N
MW328.37 g/mol
LogP1.21
Rot. Bonds7

About ethyl (2S)-2-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-3-phenylpropanoate

ethyl (2S)-2-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-3-phenylpropanoate (PubChem CID 94800392) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is ethyl (2S)-2-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-3-phenylpropanoate
PubChem CID94800392
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Nameethyl (2S)-2-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](CNC(=O)c1nccnc1N)Cc1ccccc1
InChIInChI=1S/C17H20N4O3/c1-2-24-17(23)13(10-12-6-4-3-5-7-12)11-21-16(22)14-15(18)20-9-8-19-14/h3-9,13H,2,10-11H2,1H3,(H2,18,20)(H,21,22)/t13-/m0/s1
InChIKeyJRUSDWWNCDWNPM-ZDUSSCGKSA-N
XLogP1.21
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-benzyl-3-(isoquinoline-1-carbonylamino)propanoate
CID 60612136
3-amino-N-[2-(diethylamino)-3-phenylpropyl]pyrazine-2-carboxamide
CID 43067611
ethyl 2-benzyl-3-(phenylcarbamoylamino)propanoate
CID 60612388
3-amino-N-[2-(diethylamino)-2-phenylethyl]pyrazine-2-carboxamide
CID 43046291
ethyl 2-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-3-phenylpropanoate;hydrochloride
CID 119755403
ethyl 2-benzyl-3-(12-methoxydodecanoylamino)propanoate
CID 15432308
ethyl (2R)-2-benzyl-3-(methanesulfonamido)propanoate
CID 94215480
ethyl (2R)-2-benzyl-3-[[2-(furan-2-carbonylamino)acetyl]amino]propanoate
CID 52513406
benzyl 2-[(3-aminopyrazine-2-carbonyl)amino]acetate
CID 16579660
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
diethyl (2S)-2-benzylbutanedioate
CID 24748926
3-amino-N-[(2R)-4-phenylbutan-2-yl]pyrazine-2-carboxamide
CID 30138259

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-3-phenylpropanoate (CID 94800392) is ethyl (2S)-2-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-3-phenylpropanoate is CCOC(=O)[C@H](CNC(=O)c1nccnc1N)Cc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-3-phenylpropanoate?
The InChIKey is JRUSDWWNCDWNPM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-2-24-17(23)13(10-12-6-4-3-5-7-12)11-21-16(22)14-15(18)20-9-8-19-14/h3-9,13H,2,10-11H2,1H3,(H2,18,20)(H,21,22)/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-3-phenylpropanoate?
ethyl (2S)-2-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-3-phenylpropanoate has a molecular weight of 328.37 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-3-phenylpropanoate is sourced from PubChem (CID 94800392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).