(2S)-2-amino-3-[2,6-dimethoxy-4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid

C20H22N4O4 — CID 70119379

IUPAC(2S)-2-amino-3-[2,6-dimethoxy-4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid
SMILESCOc1cc(-c2ccccc2Cn2cncn2)cc(OC)c1C[C@H](N)C(=O)O
InChIInChI=1S/C20H22N4O4/c1-27-18-7-14(8-19(28-2)16(18)9-17(21)20(25)26)15-6-4-3-5-13(15)10-24-12-22-11-23-24/h3-8,11-12,17H,9-10,21H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyPMSKZHPEBZVMEB-KRWDZBQOSA-N
MW382.42 g/mol
LogP1.97
Rot. Bonds8

About (2S)-2-amino-3-[2,6-dimethoxy-4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid

(2S)-2-amino-3-[2,6-dimethoxy-4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid (PubChem CID 70119379) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is (2S)-2-amino-3-[2,6-dimethoxy-4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2,6-dimethoxy-4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid
PubChem CID70119379
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name(2S)-2-amino-3-[2,6-dimethoxy-4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid
SMILESCOc1cc(-c2ccccc2Cn2cncn2)cc(OC)c1C[C@H](N)C(=O)O
InChIInChI=1S/C20H22N4O4/c1-27-18-7-14(8-19(28-2)16(18)9-17(21)20(25)26)15-6-4-3-5-13(15)10-24-12-22-11-23-24/h3-8,11-12,17H,9-10,21H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyPMSKZHPEBZVMEB-KRWDZBQOSA-N
XLogP1.97
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2,6-dimethoxy-4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[2,6-dimethoxy-4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid (CID 70119379) is (2S)-2-amino-3-[2,6-dimethoxy-4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2,6-dimethoxy-4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2,6-dimethoxy-4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid is COc1cc(-c2ccccc2Cn2cncn2)cc(OC)c1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2,6-dimethoxy-4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid?
The InChIKey is PMSKZHPEBZVMEB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-27-18-7-14(8-19(28-2)16(18)9-17(21)20(25)26)15-6-4-3-5-13(15)10-24-12-22-11-23-24/h3-8,11-12,17H,9-10,21H2,1-2H3,(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2,6-dimethoxy-4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid?
(2S)-2-amino-3-[2,6-dimethoxy-4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid has a molecular weight of 382.42 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2,6-dimethoxy-4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 70119379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).