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

C22H24N4O4 — CID 24894504

IUPAC(2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid
SMILESCOc1ccc(CNc2cnc(-c3ccc(C[C@H](N)C(=O)O)cc3)cn2)cc1OC
InChIInChI=1S/C22H24N4O4/c1-29-19-8-5-15(10-20(19)30-2)11-25-21-13-24-18(12-26-21)16-6-3-14(4-7-16)9-17(23)22(27)28/h3-8,10,12-13,17H,9,11,23H2,1-2H3,(H,25,26)(H,27,28)/t17-/m0/s1
InChIKeyCUMRHPSEYLYTRS-KRWDZBQOSA-N
MW408.46 g/mol
LogP2.73
Rot. Bonds9

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

(2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid (PubChem CID 24894504) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid
PubChem CID24894504
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name(2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid
SMILESCOc1ccc(CNc2cnc(-c3ccc(C[C@H](N)C(=O)O)cc3)cn2)cc1OC
InChIInChI=1S/C22H24N4O4/c1-29-19-8-5-15(10-20(19)30-2)11-25-21-13-24-18(12-26-21)16-6-3-14(4-7-16)9-17(23)22(27)28/h3-8,10,12-13,17H,9,11,23H2,1-2H3,(H,25,26)(H,27,28)/t17-/m0/s1
InChIKeyCUMRHPSEYLYTRS-KRWDZBQOSA-N
XLogP2.73
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid (CID 24894504) is (2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid is COc1ccc(CNc2cnc(-c3ccc(C[C@H](N)C(=O)O)cc3)cn2)cc1OC.
What is the InChIKey of (2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid?
The InChIKey is CUMRHPSEYLYTRS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-29-19-8-5-15(10-20(19)30-2)11-25-21-13-24-18(12-26-21)16-6-3-14(4-7-16)9-17(23)22(27)28/h3-8,10,12-13,17H,9,11,23H2,1-2H3,(H,25,26)(H,27,28)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid has a molecular weight of 408.46 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 24894504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).