2-[[(5-acetamido-2-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid

C16H21ClN2O4 — CID 120533366

IUPAC2-[[(5-acetamido-2-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1cc(NC(C)=O)ccc1Cl)C(=O)O
InChIInChI=1S/C16H21ClN2O4/c1-4-16(5-2,15(22)23)9-18-14(21)12-8-11(19-10(3)20)6-7-13(12)17/h6-8H,4-5,9H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyKYMLSINZMDLSMM-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.92
Rot. Bonds7

About 2-[[(5-acetamido-2-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid

2-[[(5-acetamido-2-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid (PubChem CID 120533366) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-[[(5-acetamido-2-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(5-acetamido-2-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
PubChem CID120533366
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name2-[[(5-acetamido-2-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1cc(NC(C)=O)ccc1Cl)C(=O)O
InChIInChI=1S/C16H21ClN2O4/c1-4-16(5-2,15(22)23)9-18-14(21)12-8-11(19-10(3)20)6-7-13(12)17/h6-8H,4-5,9H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyKYMLSINZMDLSMM-UHFFFAOYSA-N
XLogP2.92
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[(5-acetamido-2-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid with MolForge

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Related Compounds

2-[[(2,4-dichlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 115429513
2-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115429858
2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 113352909
2-[[(2-bromo-4-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 107986918
2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-(2-methylpropanoylamino)benzamide
CID 111483491
2-[[(2,6-dichlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 115429500
N-(2-amino-2-ethylbutyl)-2-chloro-5-(2-methylpropanoylamino)benzamide
CID 119644007
1-[(5-acetamido-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 119350557
N-(2-amino-2-ethylbutyl)-2-chloro-5-(3,3-dimethylbutanoylamino)benzamide
CID 119644009
N-(2-amino-2-methylpropyl)-2-chloro-5-(2-methylpropanoylamino)benzamide
CID 119630765
N-(2-amino-2-methylpropyl)-5-(tert-butylcarbamoylamino)-2-chlorobenzamide;hydrochloride
CID 119626864
5-acetamido-2-chloro-N-(3-chloro-4-methylphenyl)benzamide
CID 885622

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-acetamido-2-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(5-acetamido-2-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid (CID 120533366) is 2-[[(5-acetamido-2-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(5-acetamido-2-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(5-acetamido-2-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)c1cc(NC(C)=O)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[[(5-acetamido-2-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid?
The InChIKey is KYMLSINZMDLSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-4-16(5-2,15(22)23)9-18-14(21)12-8-11(19-10(3)20)6-7-13(12)17/h6-8H,4-5,9H2,1-3H3,(H,18,21)(H,19,20)(H,22,23).
What are the key properties of 2-[[(5-acetamido-2-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid?
2-[[(5-acetamido-2-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid has a molecular weight of 340.81 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-acetamido-2-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 120533366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).