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

C20H26N4O2 — CID 24894403

IUPAC(2S)-2-amino-3-[4-[5-(cyclohexylmethylamino)pyrazin-2-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2cnc(NCC3CCCCC3)cn2)cc1)C(=O)O
InChIInChI=1S/C20H26N4O2/c21-17(20(25)26)10-14-6-8-16(9-7-14)18-12-24-19(13-22-18)23-11-15-4-2-1-3-5-15/h6-9,12-13,15,17H,1-5,10-11,21H2,(H,23,24)(H,25,26)/t17-/m0/s1
InChIKeyWKRGZLONOCTSHL-KRWDZBQOSA-N
MW354.45 g/mol
LogP3.09
Rot. Bonds7

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

(2S)-2-amino-3-[4-[5-(cyclohexylmethylamino)pyrazin-2-yl]phenyl]propanoic acid (PubChem CID 24894403) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-(cyclohexylmethylamino)pyrazin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-(cyclohexylmethylamino)pyrazin-2-yl]phenyl]propanoic acid
PubChem CID24894403
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(2S)-2-amino-3-[4-[5-(cyclohexylmethylamino)pyrazin-2-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2cnc(NCC3CCCCC3)cn2)cc1)C(=O)O
InChIInChI=1S/C20H26N4O2/c21-17(20(25)26)10-14-6-8-16(9-7-14)18-12-24-19(13-22-18)23-11-15-4-2-1-3-5-15/h6-9,12-13,15,17H,1-5,10-11,21H2,(H,23,24)(H,25,26)/t17-/m0/s1
InChIKeyWKRGZLONOCTSHL-KRWDZBQOSA-N
XLogP3.09
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.09
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-(cyclohexylmethylamino)pyrazin-2-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[5-(cyclohexylmethylamino)pyrazin-2-yl]phenyl]propanoic acid (CID 24894403) is (2S)-2-amino-3-[4-[5-(cyclohexylmethylamino)pyrazin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-(cyclohexylmethylamino)pyrazin-2-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[5-(cyclohexylmethylamino)pyrazin-2-yl]phenyl]propanoic acid is N[C@@H](Cc1ccc(-c2cnc(NCC3CCCCC3)cn2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[5-(cyclohexylmethylamino)pyrazin-2-yl]phenyl]propanoic acid?
The InChIKey is WKRGZLONOCTSHL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N4O2/c21-17(20(25)26)10-14-6-8-16(9-7-14)18-12-24-19(13-22-18)23-11-15-4-2-1-3-5-15/h6-9,12-13,15,17H,1-5,10-11,21H2,(H,23,24)(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[5-(cyclohexylmethylamino)pyrazin-2-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[5-(cyclohexylmethylamino)pyrazin-2-yl]phenyl]propanoic acid has a molecular weight of 354.45 g/mol, XLogP of 3.09, 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-(cyclohexylmethylamino)pyrazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 24894403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).