methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]propanoate

C21H22N4O5 — CID 97253135

IUPACmethyl (3R)-3-(2,4-dimethoxyphenyl)-3-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)c1ccc(-n2cnnc2)cc1)c1ccc(OC)cc1OC
InChIInChI=1S/C21H22N4O5/c1-28-16-8-9-17(19(10-16)29-2)18(11-20(26)30-3)24-21(27)14-4-6-15(7-5-14)25-12-22-23-13-25/h4-10,12-13,18H,11H2,1-3H3,(H,24,27)/t18-/m1/s1
InChIKeyBPJBCDWKANLVPI-GOSISDBHSA-N
MW410.43 g/mol
LogP2.32
Rot. Bonds8

About methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]propanoate

methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]propanoate (PubChem CID 97253135) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(2,4-dimethoxyphenyl)-3-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]propanoate
PubChem CID97253135
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Namemethyl (3R)-3-(2,4-dimethoxyphenyl)-3-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)c1ccc(-n2cnnc2)cc1)c1ccc(OC)cc1OC
InChIInChI=1S/C21H22N4O5/c1-28-16-8-9-17(19(10-16)29-2)18(11-20(26)30-3)24-21(27)14-4-6-15(7-5-14)25-12-22-23-13-25/h4-10,12-13,18H,11H2,1-3H3,(H,24,27)/t18-/m1/s1
InChIKeyBPJBCDWKANLVPI-GOSISDBHSA-N
XLogP2.32
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]propanoate with MolForge

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Related Compounds

3-(2,4-dimethoxyphenyl)-3-(pyridazine-4-carbonylamino)propanoic acid
CID 75446028
methyl 3-(2,4-dimethoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbonyl]amino]propanoate
CID 75396955
methyl (3R)-3-amino-3-(2,4-dimethoxyphenyl)propanoate;hydrochloride
CID 171246679
ethyl 3-(3-methoxyphenyl)-3-[(4-pyrrol-1-ylbenzoyl)amino]propanoate
CID 55879744
methyl 4-[[(1R)-1-(2,4-dimethoxyphenyl)ethyl]carbamoyl]benzoate
CID 94045094
3-(2,4-dimethoxyphenyl)-3-[(3-methylpyridine-2-carbonyl)amino]propanoic acid
CID 120532018
3-(2,4-dimethoxyphenyl)-3-(2-ethylbutanoylamino)propanoic acid
CID 120606640
methyl (3S)-4-iodo-3-[(4-methoxybenzoyl)amino]butanoate
CID 25139376
N-[(1R)-1-(4-chlorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 52522157
3-(2,4-dimethoxyphenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 120532023
ethyl 3-[(4-ethoxybenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55880256
methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(3-methylbutoxy)benzoyl]amino]propanoate
CID 46657435

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]propanoate?
The IUPAC name of methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]propanoate (CID 97253135) is methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]propanoate?
The canonical SMILES for methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]propanoate is COC(=O)C[C@@H](NC(=O)c1ccc(-n2cnnc2)cc1)c1ccc(OC)cc1OC.
What is the InChIKey of methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]propanoate?
The InChIKey is BPJBCDWKANLVPI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-28-16-8-9-17(19(10-16)29-2)18(11-20(26)30-3)24-21(27)14-4-6-15(7-5-14)25-12-22-23-13-25/h4-10,12-13,18H,11H2,1-3H3,(H,24,27)/t18-/m1/s1.
What are the key properties of methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]propanoate?
methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]propanoate has a molecular weight of 410.43 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]propanoate is sourced from PubChem (CID 97253135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).