(2S)-2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid

C24H22N4O2 — CID 24894502

IUPAC(2S)-2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2cnc(NCc3ccc4ccccc4c3)cn2)cc1)C(=O)O
InChIInChI=1S/C24H22N4O2/c25-21(24(29)30)12-16-5-9-19(10-6-16)22-14-28-23(15-26-22)27-13-17-7-8-18-3-1-2-4-20(18)11-17/h1-11,14-15,21H,12-13,25H2,(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyIDABDDFSKOAXMD-NRFANRHFSA-N
MW398.47 g/mol
LogP3.86
Rot. Bonds7

About (2S)-2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid (PubChem CID 24894502) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid
PubChem CID24894502
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name(2S)-2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2cnc(NCc3ccc4ccccc4c3)cn2)cc1)C(=O)O
InChIInChI=1S/C24H22N4O2/c25-21(24(29)30)12-16-5-9-19(10-6-16)22-14-28-23(15-26-22)27-13-17-7-8-18-3-1-2-4-20(18)11-17/h1-11,14-15,21H,12-13,25H2,(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyIDABDDFSKOAXMD-NRFANRHFSA-N
XLogP3.86
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid (CID 24894502) is (2S)-2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid is N[C@@H](Cc1ccc(-c2cnc(NCc3ccc4ccccc4c3)cn2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid?
The InChIKey is IDABDDFSKOAXMD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22N4O2/c25-21(24(29)30)12-16-5-9-19(10-6-16)22-14-28-23(15-26-22)27-13-17-7-8-18-3-1-2-4-20(18)11-17/h1-11,14-15,21H,12-13,25H2,(H,27,28)(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid has a molecular weight of 398.47 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 24894502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).