ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate

C17H21ClN4O3 — CID 58619021

IUPACethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate
SMILESCCOC(=O)Cn1c(Cl)cnc(N[C@H](CN)Cc2ccccc2)c1=O
InChIInChI=1S/C17H21ClN4O3/c1-2-25-15(23)11-22-14(18)10-20-16(17(22)24)21-13(9-19)8-12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11,19H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyYFLDHTCOIKMHGH-ZDUSSCGKSA-N
MW364.83 g/mol
LogP1.44
Rot. Bonds8

About ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate

ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate (PubChem CID 58619021) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate
PubChem CID58619021
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Nameethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate
SMILESCCOC(=O)Cn1c(Cl)cnc(N[C@H](CN)Cc2ccccc2)c1=O
InChIInChI=1S/C17H21ClN4O3/c1-2-25-15(23)11-22-14(18)10-20-16(17(22)24)21-13(9-19)8-12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11,19H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyYFLDHTCOIKMHGH-ZDUSSCGKSA-N
XLogP1.44
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate (CID 58619021) is ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate is CCOC(=O)Cn1c(Cl)cnc(N[C@H](CN)Cc2ccccc2)c1=O.
What is the InChIKey of ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate?
The InChIKey is YFLDHTCOIKMHGH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21ClN4O3/c1-2-25-15(23)11-22-14(18)10-20-16(17(22)24)21-13(9-19)8-12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11,19H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate?
ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate has a molecular weight of 364.83 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate is sourced from PubChem (CID 58619021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).