ethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate

C22H27N3O4 — CID 119806767

IUPACethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1ccc(NC(=O)C(C)C(N)c2ccccc2)cc1
InChIInChI=1S/C22H27N3O4/c1-4-29-22(28)15(3)24-21(27)17-10-12-18(13-11-17)25-20(26)14(2)19(23)16-8-6-5-7-9-16/h5-15,19H,4,23H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyNPWNKZLNDSOPII-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.64
Rot. Bonds8

About ethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate

ethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate (PubChem CID 119806767) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate
PubChem CID119806767
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nameethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1ccc(NC(=O)C(C)C(N)c2ccccc2)cc1
InChIInChI=1S/C22H27N3O4/c1-4-29-22(28)15(3)24-21(27)17-10-12-18(13-11-17)25-20(26)14(2)19(23)16-8-6-5-7-9-16/h5-15,19H,4,23H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyNPWNKZLNDSOPII-UHFFFAOYSA-N
XLogP2.64
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]benzoyl]amino]propanoate
CID 119806799
ethyl 2-[[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate
CID 119806775
4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-N-(2-methylbutan-2-yl)benzamide
CID 119738242
3-amino-N-(4-ethylphenyl)-2-methyl-3-phenylpropanamide
CID 80546370
ethyl N-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]carbamate
CID 9033040
4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-2-methyl-N-propan-2-ylbenzamide
CID 119780262
propyl 4-(2-benzamidopropanoylamino)benzoate
CID 55339167
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (2S)-2-benzamidopropanoate
CID 8753163
ethyl (2R,3S)-3-amino-2-methyl-3-phenylpropanoate
CID 142202479
ethyl 2-[[4-[3-(2-aminophenyl)propanoylamino]benzoyl]amino]propanoate;hydrochloride
CID 120611424
3-amino-2-methyl-3-phenyl-N-(4-propan-2-yloxyphenyl)propanamide
CID 119707089
[2-(4-benzamidophenyl)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 55927240

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate?
The IUPAC name of ethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate (CID 119806767) is ethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate is CCOC(=O)C(C)NC(=O)c1ccc(NC(=O)C(C)C(N)c2ccccc2)cc1.
What is the InChIKey of ethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate?
The InChIKey is NPWNKZLNDSOPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-4-29-22(28)15(3)24-21(27)17-10-12-18(13-11-17)25-20(26)14(2)19(23)16-8-6-5-7-9-16/h5-15,19H,4,23H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of ethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate?
ethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate has a molecular weight of 397.48 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate is sourced from PubChem (CID 119806767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).