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

C27H26N4O2 — CID 24894613

IUPAC(2S)-2-amino-3-[4-[5-[[2-(2-methylphenyl)phenyl]methylamino]pyrazin-2-yl]phenyl]propanoic acid
SMILESCc1ccccc1-c1ccccc1CNc1cnc(-c2ccc(C[C@H](N)C(=O)O)cc2)cn1
InChIInChI=1S/C27H26N4O2/c1-18-6-2-4-8-22(18)23-9-5-3-7-21(23)15-30-26-17-29-25(16-31-26)20-12-10-19(11-13-20)14-24(28)27(32)33/h2-13,16-17,24H,14-15,28H2,1H3,(H,30,31)(H,32,33)/t24-/m0/s1
InChIKeyLQRILFQFPLOLRC-DEOSSOPVSA-N
MW438.53 g/mol
LogP4.69
Rot. Bonds8

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

(2S)-2-amino-3-[4-[5-[[2-(2-methylphenyl)phenyl]methylamino]pyrazin-2-yl]phenyl]propanoic acid (PubChem CID 24894613) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-[[2-(2-methylphenyl)phenyl]methylamino]pyrazin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-[[2-(2-methylphenyl)phenyl]methylamino]pyrazin-2-yl]phenyl]propanoic acid
PubChem CID24894613
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name(2S)-2-amino-3-[4-[5-[[2-(2-methylphenyl)phenyl]methylamino]pyrazin-2-yl]phenyl]propanoic acid
SMILESCc1ccccc1-c1ccccc1CNc1cnc(-c2ccc(C[C@H](N)C(=O)O)cc2)cn1
InChIInChI=1S/C27H26N4O2/c1-18-6-2-4-8-22(18)23-9-5-3-7-21(23)15-30-26-17-29-25(16-31-26)20-12-10-19(11-13-20)14-24(28)27(32)33/h2-13,16-17,24H,14-15,28H2,1H3,(H,30,31)(H,32,33)/t24-/m0/s1
InChIKeyLQRILFQFPLOLRC-DEOSSOPVSA-N
XLogP4.69
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.69
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-[[2-(2-methylphenyl)phenyl]methylamino]pyrazin-2-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[5-[[2-(2-methylphenyl)phenyl]methylamino]pyrazin-2-yl]phenyl]propanoic acid (CID 24894613) is (2S)-2-amino-3-[4-[5-[[2-(2-methylphenyl)phenyl]methylamino]pyrazin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-[[2-(2-methylphenyl)phenyl]methylamino]pyrazin-2-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[5-[[2-(2-methylphenyl)phenyl]methylamino]pyrazin-2-yl]phenyl]propanoic acid is Cc1ccccc1-c1ccccc1CNc1cnc(-c2ccc(C[C@H](N)C(=O)O)cc2)cn1.
What is the InChIKey of (2S)-2-amino-3-[4-[5-[[2-(2-methylphenyl)phenyl]methylamino]pyrazin-2-yl]phenyl]propanoic acid?
The InChIKey is LQRILFQFPLOLRC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-18-6-2-4-8-22(18)23-9-5-3-7-21(23)15-30-26-17-29-25(16-31-26)20-12-10-19(11-13-20)14-24(28)27(32)33/h2-13,16-17,24H,14-15,28H2,1H3,(H,30,31)(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[5-[[2-(2-methylphenyl)phenyl]methylamino]pyrazin-2-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[5-[[2-(2-methylphenyl)phenyl]methylamino]pyrazin-2-yl]phenyl]propanoic acid has a molecular weight of 438.53 g/mol, XLogP of 4.69, 8 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-[[2-(2-methylphenyl)phenyl]methylamino]pyrazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 24894613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).