(2S)-2-amino-3-[4-[5-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid

C24H26N4O2 — CID 24894501

IUPAC(2S)-2-amino-3-[4-[5-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2cnc(NCC3CCc4ccccc4C3)cn2)cc1)C(=O)O
InChIInChI=1S/C24H26N4O2/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/h1-6,9-10,14-15,17,21H,7-8,11-13,25H2,(H,27,28)(H,29,30)/t17?,21-/m0/s1
InChIKeyIZKHFNMRKFDISI-LFABVHOISA-N
MW402.50 g/mol
LogP3.32
Rot. Bonds7

About (2S)-2-amino-3-[4-[5-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[5-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid (PubChem CID 24894501) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid
PubChem CID24894501
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name(2S)-2-amino-3-[4-[5-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2cnc(NCC3CCc4ccccc4C3)cn2)cc1)C(=O)O
InChIInChI=1S/C24H26N4O2/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/h1-6,9-10,14-15,17,21H,7-8,11-13,25H2,(H,27,28)(H,29,30)/t17?,21-/m0/s1
InChIKeyIZKHFNMRKFDISI-LFABVHOISA-N
XLogP3.32
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 10096459
CID 10096459
CID 10392074
CID 10392074
CID 24894613
CID 24894613
CID 18452622
CID 18452622
CID 23634107
CID 23634107
CID 23634331
CID 23634331
CID 24894502
CID 24894502
CID 24894612
CID 24894612
CID 44574123
CID 44574123
CID 69863577
CID 69863577
CID 70813628
CID 70813628
CID 24894403
CID 24894403

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[5-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[5-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid (CID 24894501) is (2S)-2-amino-3-[4-[5-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[5-(1,2,3,4-tetrahydronaphthalen-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-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid?
The InChIKey is IZKHFNMRKFDISI-LFABVHOISA-N. The full InChI is InChI=1S/C24H26N4O2/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/h1-6,9-10,14-15,17,21H,7-8,11-13,25H2,(H,27,28)(H,29,30)/t17?,21-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[5-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[5-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid has a molecular weight of 402.50 g/mol, XLogP of 3.32, 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-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 24894501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).