2-[3-[2-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(3-fluorophenyl)methyl]amino]ethyl]phenyl]-2-methylpropanoic acid

C28H29FN4O2 — CID 176991354

IUPAC2-[3-[2-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(3-fluorophenyl)methyl]amino]ethyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccc(CCN[C@@H](c2cccc(F)c2)[C@H]2CNc3cccc(C#N)c3N2)c1
InChIInChI=1S/C28H29FN4O2/c1-28(2,27(34)35)21-9-3-6-18(14-21)12-13-31-25(19-7-4-10-22(29)15-19)24-17-32-23-11-5-8-20(16-30)26(23)33-24/h3-11,14-15,24-25,31-33H,12-13,17H2,1-2H3,(H,34,35)/t24-,25+/m1/s1
InChIKeyGUYFPFJNUYNYDO-RPBOFIJWSA-N
MW472.56 g/mol
LogP4.84
Rot. Bonds8

About 2-[3-[2-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(3-fluorophenyl)methyl]amino]ethyl]phenyl]-2-methylpropanoic acid

2-[3-[2-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(3-fluorophenyl)methyl]amino]ethyl]phenyl]-2-methylpropanoic acid (PubChem CID 176991354) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-[3-[2-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(3-fluorophenyl)methyl]amino]ethyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[2-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(3-fluorophenyl)methyl]amino]ethyl]phenyl]-2-methylpropanoic acid
PubChem CID176991354
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Name2-[3-[2-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(3-fluorophenyl)methyl]amino]ethyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccc(CCN[C@@H](c2cccc(F)c2)[C@H]2CNc3cccc(C#N)c3N2)c1
InChIInChI=1S/C28H29FN4O2/c1-28(2,27(34)35)21-9-3-6-18(14-21)12-13-31-25(19-7-4-10-22(29)15-19)24-17-32-23-11-5-8-20(16-30)26(23)33-24/h3-11,14-15,24-25,31-33H,12-13,17H2,1-2H3,(H,34,35)/t24-,25+/m1/s1
InChIKeyGUYFPFJNUYNYDO-RPBOFIJWSA-N
XLogP4.84
TPSA97.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-[[(R)-[(2R)-8-cyano-6-fluoro-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]ethyl]phenyl]-2-methylpropanoic acid
CID 176990890
4-[2-[[(3-fluorophenyl)-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile
CID 176990216
1-[4-[1-[[(R)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 176990828
2-[3-[(2R)-1-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(1-methylpyrazol-3-yl)methyl]amino]propan-2-yl]phenyl]acetic acid
CID 176990768
1-[3-[1-[[(1R)-1-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]ethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 176991481
2-(3-fluorophenyl)-2-(2-phenylethylamino)acetic acid
CID 84746879
2-[3-[2-(butylamino)ethyl]phenyl]-2-methylpropanoic acid
CID 176991491
1-[2-(3-fluorophenyl)ethyl]-3-(2-hydroxy-2-phenylpropyl)urea
CID 111334518
fluorobenzene;2-[3-[2-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]ethyl]phenyl]-2-methylpropanoic acid
CID 176991351
2-[3-[1-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid
CID 177174834
2-cyclopropyl-2-[2-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid
CID 61201728
2-cyclopropyl-2-(3-fluorophenyl)propanoic acid
CID 83834060

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(3-fluorophenyl)methyl]amino]ethyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[2-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(3-fluorophenyl)methyl]amino]ethyl]phenyl]-2-methylpropanoic acid (CID 176991354) is 2-[3-[2-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(3-fluorophenyl)methyl]amino]ethyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[2-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(3-fluorophenyl)methyl]amino]ethyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[2-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(3-fluorophenyl)methyl]amino]ethyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1cccc(CCN[C@@H](c2cccc(F)c2)[C@H]2CNc3cccc(C#N)c3N2)c1.
What is the InChIKey of 2-[3-[2-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(3-fluorophenyl)methyl]amino]ethyl]phenyl]-2-methylpropanoic acid?
The InChIKey is GUYFPFJNUYNYDO-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H29FN4O2/c1-28(2,27(34)35)21-9-3-6-18(14-21)12-13-31-25(19-7-4-10-22(29)15-19)24-17-32-23-11-5-8-20(16-30)26(23)33-24/h3-11,14-15,24-25,31-33H,12-13,17H2,1-2H3,(H,34,35)/t24-,25+/m1/s1.
What are the key properties of 2-[3-[2-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(3-fluorophenyl)methyl]amino]ethyl]phenyl]-2-methylpropanoic acid?
2-[3-[2-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(3-fluorophenyl)methyl]amino]ethyl]phenyl]-2-methylpropanoic acid has a molecular weight of 472.56 g/mol, XLogP of 4.84, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(3-fluorophenyl)methyl]amino]ethyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 176991354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).