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

C15H19ClN2O4 — CID 134003465

IUPACmethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)C(NC(C)=O)C(C)C)ccc1Cl
InChIInChI=1S/C15H19ClN2O4/c1-8(2)13(17-9(3)19)14(20)18-10-5-6-12(16)11(7-10)15(21)22-4/h5-8,13H,1-4H3,(H,17,19)(H,18,20)
InChIKeyCVSBNYASKLUTIO-UHFFFAOYSA-N
MW326.78 g/mol
LogP2.23
Rot. Bonds5

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

methyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate (PubChem CID 134003465) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is methyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate
PubChem CID134003465
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Namemethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)C(NC(C)=O)C(C)C)ccc1Cl
InChIInChI=1S/C15H19ClN2O4/c1-8(2)13(17-9(3)19)14(20)18-10-5-6-12(16)11(7-10)15(21)22-4/h5-8,13H,1-4H3,(H,17,19)(H,18,20)
InChIKeyCVSBNYASKLUTIO-UHFFFAOYSA-N
XLogP2.23
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate
CID 47064806
4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid
CID 61398318
methyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate
CID 40880276
methyl 5-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoyl]amino]-2-chlorobenzoate
CID 34159763
2-acetamido-N-(4-amino-3,5-dichlorophenyl)-3-methylbutanamide
CID 46665139
methyl 2-chloro-5-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]benzoate
CID 26074860
2-chloro-5-(2-methoxypropanoylamino)benzoic acid
CID 112685827
methyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate
CID 28578411
2-acetamido-N-(4-bromophenyl)-3-methylbutanamide
CID 17391080
(2S)-2-acetamido-N-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-methylbutanamide
CID 25479876
2-chloro-5-(2-methoxypropanoylamino)benzamide
CID 47303789
2-acetamido-N-(3-acetylphenyl)-3-methylbutanamide
CID 17424287

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate?
The IUPAC name of methyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate (CID 134003465) is methyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate.
What is the SMILES notation for methyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate?
The canonical SMILES for methyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate is COC(=O)c1cc(NC(=O)C(NC(C)=O)C(C)C)ccc1Cl.
What is the InChIKey of methyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate?
The InChIKey is CVSBNYASKLUTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4/c1-8(2)13(17-9(3)19)14(20)18-10-5-6-12(16)11(7-10)15(21)22-4/h5-8,13H,1-4H3,(H,17,19)(H,18,20).
What are the key properties of methyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate?
methyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate has a molecular weight of 326.78 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate is sourced from PubChem (CID 134003465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).