methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate

C12H14BrNO4 — CID 81472391

IUPACmethyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C12H14BrNO4/c1-7-3-4-8(5-9(7)13)11(16)14-10(6-15)12(17)18-2/h3-5,10,15H,6H2,1-2H3,(H,14,16)
InChIKeyGXOKWMUXXDHMIO-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.02
Rot. Bonds4

About methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate

methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate (PubChem CID 81472391) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate
PubChem CID81472391
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Namemethyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C12H14BrNO4/c1-7-3-4-8(5-9(7)13)11(16)14-10(6-15)12(17)18-2/h3-5,10,15H,6H2,1-2H3,(H,14,16)
InChIKeyGXOKWMUXXDHMIO-UHFFFAOYSA-N
XLogP1.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate
CID 43407222
methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate
CID 43405847
(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107823350
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507
methyl (2R)-2-[(3,4-difluorobenzoyl)amino]-3-hydroxypropanoate
CID 9277581
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate
CID 20624102
methyl 3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 43405679
methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 67549024
methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate
CID 20624229
methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate
CID 43407091
N-[(2S)-1-aminopropan-2-yl]-3-bromo-4-methylbenzamide;hydrochloride
CID 120507815
methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate
CID 104964307

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate (CID 81472391) is methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)c1ccc(C)c(Br)c1.
What is the InChIKey of methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate?
The InChIKey is GXOKWMUXXDHMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7-3-4-8(5-9(7)13)11(16)14-10(6-15)12(17)18-2/h3-5,10,15H,6H2,1-2H3,(H,14,16).
What are the key properties of methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate?
methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate has a molecular weight of 316.15 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 81472391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).