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

C21H19N5O2 — CID 24894405

IUPAC(2S)-2-amino-3-[4-[5-[(4-cyanophenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid
SMILESN#Cc1ccc(CNc2cnc(-c3ccc(C[C@H](N)C(=O)O)cc3)cn2)cc1
InChIInChI=1S/C21H19N5O2/c22-10-15-1-3-16(4-2-15)11-25-20-13-24-19(12-26-20)17-7-5-14(6-8-17)9-18(23)21(27)28/h1-8,12-13,18H,9,11,23H2,(H,25,26)(H,27,28)/t18-/m0/s1
InChIKeyHFBQVBODMMHQEA-SFHVURJKSA-N
MW373.42 g/mol
LogP2.58
Rot. Bonds7

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

(2S)-2-amino-3-[4-[5-[(4-cyanophenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid (PubChem CID 24894405) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-[(4-cyanophenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-[(4-cyanophenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid
PubChem CID24894405
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name(2S)-2-amino-3-[4-[5-[(4-cyanophenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid
SMILESN#Cc1ccc(CNc2cnc(-c3ccc(C[C@H](N)C(=O)O)cc3)cn2)cc1
InChIInChI=1S/C21H19N5O2/c22-10-15-1-3-16(4-2-15)11-25-20-13-24-19(12-26-20)17-7-5-14(6-8-17)9-18(23)21(27)28/h1-8,12-13,18H,9,11,23H2,(H,25,26)(H,27,28)/t18-/m0/s1
InChIKeyHFBQVBODMMHQEA-SFHVURJKSA-N
XLogP2.58
TPSA124.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.58
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-[(4-cyanophenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[5-[(4-cyanophenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid (CID 24894405) is (2S)-2-amino-3-[4-[5-[(4-cyanophenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-[(4-cyanophenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[5-[(4-cyanophenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid is N#Cc1ccc(CNc2cnc(-c3ccc(C[C@H](N)C(=O)O)cc3)cn2)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[5-[(4-cyanophenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid?
The InChIKey is HFBQVBODMMHQEA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19N5O2/c22-10-15-1-3-16(4-2-15)11-25-20-13-24-19(12-26-20)17-7-5-14(6-8-17)9-18(23)21(27)28/h1-8,12-13,18H,9,11,23H2,(H,25,26)(H,27,28)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[5-[(4-cyanophenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[5-[(4-cyanophenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid has a molecular weight of 373.42 g/mol, XLogP of 2.58, 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-[(4-cyanophenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 24894405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).