3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid

C19H20N4O5 — CID 119135696

IUPAC3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2ccc3c(c2)nnn3C)cc1OC
InChIInChI=1S/C19H20N4O5/c1-23-15-6-4-12(8-14(15)21-22-23)19(26)20-13(10-18(24)25)11-5-7-16(27-2)17(9-11)28-3/h4-9,13H,10H2,1-3H3,(H,20,26)(H,24,25)
InChIKeyFAPZRIKREWZIDP-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.93
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid

3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid (PubChem CID 119135696) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid
PubChem CID119135696
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2ccc3c(c2)nnn3C)cc1OC
InChIInChI=1S/C19H20N4O5/c1-23-15-6-4-12(8-14(15)21-22-23)19(26)20-13(10-18(24)25)11-5-7-16(27-2)17(9-11)28-3/h4-9,13H,10H2,1-3H3,(H,20,26)(H,24,25)
InChIKeyFAPZRIKREWZIDP-UHFFFAOYSA-N
XLogP1.93
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 1267320
3-(3,4-dimethoxyphenyl)-3-[(6-methoxypyridine-3-carbonyl)amino]propanoic acid
CID 119107474
3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 120684289
2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid
CID 119223248
3-(3,4-dimethoxyphenyl)-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
CID 45432925
(3R)-3-(3,4-dimethoxyphenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 97209274
methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 17425922
3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 119135701
3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 4190293
(3R)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 7300191
(3R)-3-(3,4-dimethoxyphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoic acid
CID 95774883
methyl 3-(3,4-dimethoxyphenyl)-3-[(6-methoxypyridine-3-carbonyl)amino]propanoate
CID 17439253

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid (CID 119135696) is 3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)c2ccc3c(c2)nnn3C)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid?
The InChIKey is FAPZRIKREWZIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-23-15-6-4-12(8-14(15)21-22-23)19(26)20-13(10-18(24)25)11-5-7-16(27-2)17(9-11)28-3/h4-9,13H,10H2,1-3H3,(H,20,26)(H,24,25).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid?
3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid has a molecular weight of 384.39 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119135696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).