ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate

C16H21ClN2O4 — CID 47064806

IUPACethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(NC(=O)C(NC(C)=O)C(C)C)ccc1Cl
InChIInChI=1S/C16H21ClN2O4/c1-5-23-16(22)12-8-11(6-7-13(12)17)19-15(21)14(9(2)3)18-10(4)20/h6-9,14H,5H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyVAIPYRKUVPFPES-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.62
Rot. Bonds6

About ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate

ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate (PubChem CID 47064806) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate
PubChem CID47064806
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Nameethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(NC(=O)C(NC(C)=O)C(C)C)ccc1Cl
InChIInChI=1S/C16H21ClN2O4/c1-5-23-16(22)12-8-11(6-7-13(12)17)19-15(21)14(9(2)3)18-10(4)20/h6-9,14H,5H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyVAIPYRKUVPFPES-UHFFFAOYSA-N
XLogP2.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate 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

methyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate
CID 134003465
ethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate
CID 132656487
ethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 93487406
4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid
CID 61398318
2-acetamido-N-(4-amino-3,5-dichlorophenyl)-3-methylbutanamide
CID 46665139
ethyl 2-chloro-5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzoate
CID 30400702
ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate
CID 100609315
ethyl N-[1-(3,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 42958750
ethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate
CID 99954884
ethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 93486799
ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate
CID 100589294
ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate
CID 100654806

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate?
The IUPAC name of ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate (CID 47064806) is ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate.
What is the SMILES notation for ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate?
The canonical SMILES for ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate is CCOC(=O)c1cc(NC(=O)C(NC(C)=O)C(C)C)ccc1Cl.
What is the InChIKey of ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate?
The InChIKey is VAIPYRKUVPFPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-5-23-16(22)12-8-11(6-7-13(12)17)19-15(21)14(9(2)3)18-10(4)20/h6-9,14H,5H2,1-4H3,(H,18,20)(H,19,21).
What are the key properties of ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate?
ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate has a molecular weight of 340.81 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate is sourced from PubChem (CID 47064806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).