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

C23H21N5O2 — CID 24894500

IUPAC(2S)-2-amino-3-[4-[5-(quinolin-3-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2cnc(NCc3cnc4ccccc4c3)cn2)cc1)C(=O)O
InChIInChI=1S/C23H21N5O2/c24-19(23(29)30)10-15-5-7-17(8-6-15)21-13-28-22(14-26-21)27-12-16-9-18-3-1-2-4-20(18)25-11-16/h1-9,11,13-14,19H,10,12,24H2,(H,27,28)(H,29,30)/t19-/m0/s1
InChIKeyYCMJBMPXWFWJPI-IBGZPJMESA-N
MW399.45 g/mol
LogP3.26
Rot. Bonds7

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

(2S)-2-amino-3-[4-[5-(quinolin-3-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid (PubChem CID 24894500) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-(quinolin-3-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-(quinolin-3-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid
PubChem CID24894500
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name(2S)-2-amino-3-[4-[5-(quinolin-3-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2cnc(NCc3cnc4ccccc4c3)cn2)cc1)C(=O)O
InChIInChI=1S/C23H21N5O2/c24-19(23(29)30)10-15-5-7-17(8-6-15)21-13-28-22(14-26-21)27-12-16-9-18-3-1-2-4-20(18)25-11-16/h1-9,11,13-14,19H,10,12,24H2,(H,27,28)(H,29,30)/t19-/m0/s1
InChIKeyYCMJBMPXWFWJPI-IBGZPJMESA-N
XLogP3.26
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[5-(quinolin-3-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[5-(quinolin-3-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid (CID 24894500) is (2S)-2-amino-3-[4-[5-(quinolin-3-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-(quinolin-3-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[5-(quinolin-3-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid is N[C@@H](Cc1ccc(-c2cnc(NCc3cnc4ccccc4c3)cn2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[5-(quinolin-3-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid?
The InChIKey is YCMJBMPXWFWJPI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21N5O2/c24-19(23(29)30)10-15-5-7-17(8-6-15)21-13-28-22(14-26-21)27-12-16-9-18-3-1-2-4-20(18)25-11-16/h1-9,11,13-14,19H,10,12,24H2,(H,27,28)(H,29,30)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[5-(quinolin-3-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[5-(quinolin-3-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid has a molecular weight of 399.45 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[5-(quinolin-3-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 24894500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).