methyl 2-[(4-methylbenzoyl)amino]propanoate

C12H15NO3 — CID 531439

IUPACmethyl 2-[(4-methylbenzoyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO3/c1-8-4-6-10(7-5-8)11(14)13-9(2)12(15)16-3/h4-7,9H,1-3H3,(H,13,14)
InChIKeyCTLUSWRBHZCLEM-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.29
Rot. Bonds3

About methyl 2-[(4-methylbenzoyl)amino]propanoate

methyl 2-[(4-methylbenzoyl)amino]propanoate (PubChem CID 531439) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 2-[(4-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-methylbenzoyl)amino]propanoate
PubChem CID531439
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 2-[(4-methylbenzoyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO3/c1-8-4-6-10(7-5-8)11(14)13-9(2)12(15)16-3/h4-7,9H,1-3H3,(H,13,14)
InChIKeyCTLUSWRBHZCLEM-UHFFFAOYSA-N
XLogP1.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-bromobenzoyl)amino]propanoate
CID 531405
methyl (2S)-2-benzamidopropanoate
CID 6364617
methyl (2S)-2-[[4-[[4-[[(2R)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoate
CID 122226545
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
methyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate
CID 52904468
N-(1-aminoethyl)-4-methylbenzamide;hydrochloride
CID 18770702
methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate
CID 60669043
methyl (2R)-2-[[4-(acetyloxymethyl)benzoyl]amino]propanoate
CID 7996479
methyl 2-[(4-cyclopentylbenzoyl)amino]propanoate
CID 110487402
(4-methylphenyl) 2-[[4-(diaminomethylideneamino)benzoyl]amino]propaneperoxoate
CID 19787404
N-[(2R,3R)-3-hydroxybutan-2-yl]-4-methylbenzamide
CID 167046854
N-(1-amino-2-methylbutyl)-4-methylbenzamide
CID 18770723

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylbenzoyl)amino]propanoate?
The IUPAC name of methyl 2-[(4-methylbenzoyl)amino]propanoate (CID 531439) is methyl 2-[(4-methylbenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(4-methylbenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-[(4-methylbenzoyl)amino]propanoate is COC(=O)C(C)NC(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-methylbenzoyl)amino]propanoate?
The InChIKey is CTLUSWRBHZCLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8-4-6-10(7-5-8)11(14)13-9(2)12(15)16-3/h4-7,9H,1-3H3,(H,13,14).
What are the key properties of methyl 2-[(4-methylbenzoyl)amino]propanoate?
methyl 2-[(4-methylbenzoyl)amino]propanoate has a molecular weight of 221.26 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 531439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).