ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate

C12H15BrN2O3 — CID 43703064

IUPACethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)N)c(Br)c1
InChIInChI=1S/C12H15BrN2O3/c1-3-18-12(17)8-4-5-10(9(13)6-8)15-11(16)7(2)14/h4-7H,3,14H2,1-2H3,(H,15,16)
InChIKeyABHFOOBMRNWWFQ-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.91
Rot. Bonds4

About ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate

ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate (PubChem CID 43703064) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate.

Molecular Properties

Compound Nameethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
PubChem CID43703064
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Nameethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)N)c(Br)c1
InChIInChI=1S/C12H15BrN2O3/c1-3-18-12(17)8-4-5-10(9(13)6-8)15-11(16)7(2)14/h4-7H,3,14H2,1-2H3,(H,15,16)
InChIKeyABHFOOBMRNWWFQ-UHFFFAOYSA-N
XLogP1.91
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate
CID 62639298
ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
CID 62855766
ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate
CID 81082689
ethyl 4-(2-aminohexanoylamino)-3-bromobenzoate
CID 60852067
ethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate
CID 107143990
ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate
CID 104907184
4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid
CID 78992135
ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340
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
CID 62700620

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate?
The IUPAC name of ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate (CID 43703064) is ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate.
What is the SMILES notation for ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate?
The canonical SMILES for ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate is CCOC(=O)c1ccc(NC(=O)C(C)N)c(Br)c1.
What is the InChIKey of ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate?
The InChIKey is ABHFOOBMRNWWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-3-18-12(17)8-4-5-10(9(13)6-8)15-11(16)7(2)14/h4-7H,3,14H2,1-2H3,(H,15,16).
What are the key properties of ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate?
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate has a molecular weight of 315.17 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate is sourced from PubChem (CID 43703064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).