3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid

C20H20N2O5 — CID 119135701

IUPAC3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2cccc(CC#N)c2)cc1OC
InChIInChI=1S/C20H20N2O5/c1-26-17-7-6-14(11-18(17)27-2)16(12-19(23)24)22-20(25)15-5-3-4-13(10-15)8-9-21/h3-7,10-11,16H,8,12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyAEAGRQYAYRGNCW-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.72
Rot. Bonds8

About 3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid

3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 119135701) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
PubChem CID119135701
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2cccc(CC#N)c2)cc1OC
InChIInChI=1S/C20H20N2O5/c1-26-17-7-6-14(11-18(17)27-2)16(12-19(23)24)22-20(25)15-5-3-4-13(10-15)8-9-21/h3-7,10-11,16H,8,12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyAEAGRQYAYRGNCW-UHFFFAOYSA-N
XLogP2.72
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 1267320
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 7311220
N-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide
CID 97037048
2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid
CID 119211907
3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 120684289
3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid
CID 119135696
3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 154775247
3-(3,4-dimethoxyphenyl)-3-[(6-methoxypyridine-3-carbonyl)amino]propanoic acid
CID 119107474
3-(4-tert-butylphenyl)-3-[(3-methoxybenzoyl)amino]propanoic acid
CID 3537441
(3R)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69230254
3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69225556
(3R)-3-(3,4-dimethoxyphenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 97209274

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid (CID 119135701) is 3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)c2cccc(CC#N)c2)cc1OC.
What is the InChIKey of 3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is AEAGRQYAYRGNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-26-17-7-6-14(11-18(17)27-2)16(12-19(23)24)22-20(25)15-5-3-4-13(10-15)8-9-21/h3-7,10-11,16H,8,12H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 368.39 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 119135701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).