ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate

C13H17BrN2O4 — CID 81082689

IUPACethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(N)COC)c(Br)c1
InChIInChI=1S/C13H17BrN2O4/c1-3-20-13(18)8-4-5-11(9(14)6-8)16-12(17)10(15)7-19-2/h4-6,10H,3,7,15H2,1-2H3,(H,16,17)
InChIKeyYGLROONJSWXZCP-UHFFFAOYSA-N
MW345.19 g/mol
LogP1.54
Rot. Bonds6

About ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate

ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate (PubChem CID 81082689) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate.

Molecular Properties

Compound Nameethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate
PubChem CID81082689
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Nameethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(N)COC)c(Br)c1
InChIInChI=1S/C13H17BrN2O4/c1-3-20-13(18)8-4-5-11(9(14)6-8)16-12(17)10(15)7-19-2/h4-6,10H,3,7,15H2,1-2H3,(H,16,17)
InChIKeyYGLROONJSWXZCP-UHFFFAOYSA-N
XLogP1.54
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 43703064
ethyl 4-(2-aminohexanoylamino)-3-bromobenzoate
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ethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate
CID 107143990
ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate
CID 104907184
ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
CID 62855766
ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate
CID 62639298
ethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate
CID 81088417
ethyl 3-bromo-4-(prop-2-enoylamino)benzoate
CID 43623883
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
CID 79162080
ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate
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CID 43624445

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate?
The IUPAC name of ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate (CID 81082689) is ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate.
What is the SMILES notation for ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate?
The canonical SMILES for ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate is CCOC(=O)c1ccc(NC(=O)C(N)COC)c(Br)c1.
What is the InChIKey of ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate?
The InChIKey is YGLROONJSWXZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-3-20-13(18)8-4-5-11(9(14)6-8)16-12(17)10(15)7-19-2/h4-6,10H,3,7,15H2,1-2H3,(H,16,17).
What are the key properties of ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate?
ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate has a molecular weight of 345.19 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate is sourced from PubChem (CID 81082689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).