methyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate

C15H20N2O4 — CID 40880276

IUPACmethyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@H](NC(C)=O)C(C)C)c1
InChIInChI=1S/C15H20N2O4/c1-9(2)13(16-10(3)18)14(19)17-12-7-5-6-11(8-12)15(20)21-4/h5-9,13H,1-4H3,(H,16,18)(H,17,19)/t13-/m1/s1
InChIKeyVDQSNOGVUPBTMU-CYBMUJFWSA-N
MW292.34 g/mol
LogP1.57
Rot. Bonds5

About methyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate

methyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate (PubChem CID 40880276) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate
PubChem CID40880276
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Namemethyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@H](NC(C)=O)C(C)C)c1
InChIInChI=1S/C15H20N2O4/c1-9(2)13(16-10(3)18)14(19)17-12-7-5-6-11(8-12)15(20)21-4/h5-9,13H,1-4H3,(H,16,18)(H,17,19)/t13-/m1/s1
InChIKeyVDQSNOGVUPBTMU-CYBMUJFWSA-N
XLogP1.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-N-(3-acetylphenyl)-3-methylbutanamide
CID 17424287
3-[(2-acetamido-3-methylbutanoyl)amino]-N,N-dimethylbenzamide
CID 46517429
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160
methyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate
CID 134003465
methyl 3-[(2,2-difluoroacetyl)amino]benzoate
CID 103600805
methyl 3-[2-(4-acetylphenoxy)propanoylamino]benzoate
CID 17413178
methyl 3-(2-phenylpropanoylamino)benzoate
CID 104916705
methyl 3-(2-methylsulfonylpropanoylamino)benzoate
CID 113223100
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089
methyl 3-[2-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]phenyl]ethynyl]benzoate
CID 55549663
methyl 2-[(3-acetamidobenzoyl)amino]-3-methylbutanoate
CID 43405965
methyl 3-(2-cyclopropylpropanoylamino)benzoate
CID 79506267

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate (CID 40880276) is methyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)[C@H](NC(C)=O)C(C)C)c1.
What is the InChIKey of methyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate?
The InChIKey is VDQSNOGVUPBTMU-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9(2)13(16-10(3)18)14(19)17-12-7-5-6-11(8-12)15(20)21-4/h5-9,13H,1-4H3,(H,16,18)(H,17,19)/t13-/m1/s1.
What are the key properties of methyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate?
methyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate has a molecular weight of 292.34 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate is sourced from PubChem (CID 40880276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).