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

C20H22N4O4 — CID 70119383

IUPAC(2S)-2-amino-3-[2,6-dimethoxy-4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid
SMILESCOc1cc(-c2ccc(Cn3cncn3)cc2)cc(OC)c1C[C@H](N)C(=O)O
InChIInChI=1S/C20H22N4O4/c1-27-18-7-15(8-19(28-2)16(18)9-17(21)20(25)26)14-5-3-13(4-6-14)10-24-12-22-11-23-24/h3-8,11-12,17H,9-10,21H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyVGBYZBAXAACTTM-KRWDZBQOSA-N
MW382.42 g/mol
LogP1.97
Rot. Bonds8

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

(2S)-2-amino-3-[2,6-dimethoxy-4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid (PubChem CID 70119383) 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-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2,6-dimethoxy-4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid
PubChem CID70119383
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name(2S)-2-amino-3-[2,6-dimethoxy-4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid
SMILESCOc1cc(-c2ccc(Cn3cncn3)cc2)cc(OC)c1C[C@H](N)C(=O)O
InChIInChI=1S/C20H22N4O4/c1-27-18-7-15(8-19(28-2)16(18)9-17(21)20(25)26)14-5-3-13(4-6-14)10-24-12-22-11-23-24/h3-8,11-12,17H,9-10,21H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyVGBYZBAXAACTTM-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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Related Compounds

(2S)-2-amino-3-[2,6-dimethoxy-4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid
CID 70119379
(E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 109375495
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 47017921
[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
CID 65338671
(2S)-2-amino-4-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pentanamide
CID 119838497
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 18145614
N-[(2,5-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 33106422
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
2-(2,5-dimethoxyphenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 78860159
(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 17465672
1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2,6-dimethoxy-4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[2,6-dimethoxy-4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid (CID 70119383) is (2S)-2-amino-3-[2,6-dimethoxy-4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2,6-dimethoxy-4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2,6-dimethoxy-4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid is COc1cc(-c2ccc(Cn3cncn3)cc2)cc(OC)c1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2,6-dimethoxy-4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid?
The InChIKey is VGBYZBAXAACTTM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-27-18-7-15(8-19(28-2)16(18)9-17(21)20(25)26)14-5-3-13(4-6-14)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-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid?
(2S)-2-amino-3-[2,6-dimethoxy-4-[4-(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-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 70119383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).