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

C12H14BrNO5 — CID 43407222

IUPACmethyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H14BrNO5/c1-18-10-4-3-7(5-8(10)13)11(16)14-9(6-15)12(17)19-2/h3-5,9,15H,6H2,1-2H3,(H,14,16)
InChIKeyHANVGXATUFCMFF-UHFFFAOYSA-N
MW332.15 g/mol
LogP0.72
Rot. Bonds5

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

methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate (PubChem CID 43407222) has the molecular formula C12H14BrNO5 and a molecular weight of 332.15 g/mol. Its IUPAC name is methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate
PubChem CID43407222
Molecular FormulaC12H14BrNO5
Molecular Weight332.15 g/mol
Exact Mass331.01
IUPAC Namemethyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H14BrNO5/c1-18-10-4-3-7(5-8(10)13)11(16)14-9(6-15)12(17)19-2/h3-5,9,15H,6H2,1-2H3,(H,14,16)
InChIKeyHANVGXATUFCMFF-UHFFFAOYSA-N
XLogP0.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507
methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate
CID 81472391
methyl (2S)-2-[(3-bromo-4-methoxybenzoyl)amino]propanoate
CID 47337375
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114005012
(2S)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114004862
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 78975418
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate
CID 59949158
3-bromo-4-methoxy-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 60776178
3-bromo-N-(2-hydroxy-1-phenylethyl)-4-methoxybenzamide
CID 63182178
2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid
CID 81085672
methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate
CID 43407091
3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide
CID 114299525

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate (CID 43407222) is methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate?
The InChIKey is HANVGXATUFCMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5/c1-18-10-4-3-7(5-8(10)13)11(16)14-9(6-15)12(17)19-2/h3-5,9,15H,6H2,1-2H3,(H,14,16).
What are the key properties of methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate?
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate has a molecular weight of 332.15 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 43407222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).