3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate

C17H17N2O4- — CID 18322927

IUPAC3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate
SMILESCOc1ccc(C(=O)NC(CC(=O)[O-])c2ccccc2)cc1N
InChIInChI=1S/C17H18N2O4/c1-23-15-8-7-12(9-13(15)18)17(22)19-14(10-16(20)21)11-5-3-2-4-6-11/h2-9,14H,10,18H2,1H3,(H,19,22)(H,20,21)/p-1
InChIKeyFNGRVWFBLIGKDE-UHFFFAOYSA-M
MW313.33 g/mol
LogP0.89
Rot. Bonds6

About 3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate

3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate (PubChem CID 18322927) has the molecular formula C17H17N2O4- and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate
PubChem CID18322927
Molecular FormulaC17H17N2O4-
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate
SMILESCOc1ccc(C(=O)NC(CC(=O)[O-])c2ccccc2)cc1N
InChIInChI=1S/C17H18N2O4/c1-23-15-8-7-12(9-13(15)18)17(22)19-14(10-16(20)21)11-5-3-2-4-6-11/h2-9,14H,10,18H2,1H3,(H,19,22)(H,20,21)/p-1
InChIKeyFNGRVWFBLIGKDE-UHFFFAOYSA-M
XLogP0.89
TPSA104.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 18323152
(3S)-3-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 6988874
(3R)-3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7291192
3-amino-N-(2-hydroxy-2-phenylethyl)-4-methoxybenzamide
CID 43498531
3-bromo-N-(2-hydroxy-1-phenylethyl)-4-methoxybenzamide
CID 63182178
ethyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 140996203
(3R)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 7300191
3-[(4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 3455324
4-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxybenzamide
CID 103945331
[(2R)-2-[(3,4-dimethoxybenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8936252
3-amino-N-[(2S)-butan-2-yl]-4-methoxybenzamide
CID 28690052
propan-2-yl 3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate
CID 46483434

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of 3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate (CID 18322927) is 3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for 3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for 3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate is COc1ccc(C(=O)NC(CC(=O)[O-])c2ccccc2)cc1N.
What is the InChIKey of 3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate?
The InChIKey is FNGRVWFBLIGKDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18N2O4/c1-23-15-8-7-12(9-13(15)18)17(22)19-14(10-16(20)21)11-5-3-2-4-6-11/h2-9,14H,10,18H2,1H3,(H,19,22)(H,20,21)/p-1.
What are the key properties of 3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate?
3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate has a molecular weight of 313.33 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 18322927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).