ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate

C13H16BrNO3 — CID 61344248

IUPACethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1ccc(Br)cc1C
InChIInChI=1S/C13H16BrNO3/c1-4-18-13(17)9(3)15-12(16)11-6-5-10(14)7-8(11)2/h5-7,9H,4H2,1-3H3,(H,15,16)
InChIKeyNZYPNSDPKSYEST-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.44
Rot. Bonds4

About ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate

ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate (PubChem CID 61344248) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate
PubChem CID61344248
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Nameethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1ccc(Br)cc1C
InChIInChI=1S/C13H16BrNO3/c1-4-18-13(17)9(3)15-12(16)11-6-5-10(14)7-8(11)2/h5-7,9H,4H2,1-3H3,(H,15,16)
InChIKeyNZYPNSDPKSYEST-UHFFFAOYSA-N
XLogP2.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(2,5-dibromobenzoyl)amino]propanoate
CID 114372027
ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830
N-[(2S)-1-aminopropan-2-yl]-4-bromo-2-methylbenzamide;hydrochloride
CID 120507967
ethyl 2-[(2-bromo-4-fluorobenzoyl)amino]propanoate
CID 61498783
4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide
CID 122157400
ethyl 2-[(4-bromo-2-methylbenzoyl)amino]acetate
CID 47257656
4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide
CID 113376588
4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide
CID 79246429
ethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate
CID 59756243
methyl (2S)-2-[(2,4-dibromobenzoyl)amino]propanoate
CID 103882309
ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate
CID 104852542
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 61136401

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate?
The IUPAC name of ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate (CID 61344248) is ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate is CCOC(=O)C(C)NC(=O)c1ccc(Br)cc1C.
What is the InChIKey of ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate?
The InChIKey is NZYPNSDPKSYEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-4-18-13(17)9(3)15-12(16)11-6-5-10(14)7-8(11)2/h5-7,9H,4H2,1-3H3,(H,15,16).
What are the key properties of ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate?
ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate has a molecular weight of 314.18 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 61344248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).