dimethyl 2-[(3-bromo-5-hydroxybenzoyl)amino]butanedioate

C13H14BrNO6 — CID 118225690

IUPACdimethyl 2-[(3-bromo-5-hydroxybenzoyl)amino]butanedioate
SMILESCOC(=O)CC(NC(=O)c1cc(O)cc(Br)c1)C(=O)OC
InChIInChI=1S/C13H14BrNO6/c1-20-11(17)6-10(13(19)21-2)15-12(18)7-3-8(14)5-9(16)4-7/h3-5,10,16H,6H2,1-2H3,(H,15,18)
InChIKeyAVEWVPNGHMDTPQ-UHFFFAOYSA-N
MW360.16 g/mol
LogP0.99
Rot. Bonds5

About dimethyl 2-[(3-bromo-5-hydroxybenzoyl)amino]butanedioate

dimethyl 2-[(3-bromo-5-hydroxybenzoyl)amino]butanedioate (PubChem CID 118225690) has the molecular formula C13H14BrNO6 and a molecular weight of 360.16 g/mol. Its IUPAC name is dimethyl 2-[(3-bromo-5-hydroxybenzoyl)amino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3-bromo-5-hydroxybenzoyl)amino]butanedioate
PubChem CID118225690
Molecular FormulaC13H14BrNO6
Molecular Weight360.16 g/mol
Exact Mass359.00
IUPAC Namedimethyl 2-[(3-bromo-5-hydroxybenzoyl)amino]butanedioate
SMILESCOC(=O)CC(NC(=O)c1cc(O)cc(Br)c1)C(=O)OC
InChIInChI=1S/C13H14BrNO6/c1-20-11(17)6-10(13(19)21-2)15-12(18)7-3-8(14)5-9(16)4-7/h3-5,10,16H,6H2,1-2H3,(H,15,18)
InChIKeyAVEWVPNGHMDTPQ-UHFFFAOYSA-N
XLogP0.99
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate
CID 102006236
2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107702824
dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate
CID 54389865
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
(2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid
CID 114022564
methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 40570434
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
methyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate
CID 113347317
methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 155565177
dimethyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate
CID 123357052
methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624198

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3-bromo-5-hydroxybenzoyl)amino]butanedioate?
The IUPAC name of dimethyl 2-[(3-bromo-5-hydroxybenzoyl)amino]butanedioate (CID 118225690) is dimethyl 2-[(3-bromo-5-hydroxybenzoyl)amino]butanedioate.
What is the SMILES notation for dimethyl 2-[(3-bromo-5-hydroxybenzoyl)amino]butanedioate?
The canonical SMILES for dimethyl 2-[(3-bromo-5-hydroxybenzoyl)amino]butanedioate is COC(=O)CC(NC(=O)c1cc(O)cc(Br)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3-bromo-5-hydroxybenzoyl)amino]butanedioate?
The InChIKey is AVEWVPNGHMDTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO6/c1-20-11(17)6-10(13(19)21-2)15-12(18)7-3-8(14)5-9(16)4-7/h3-5,10,16H,6H2,1-2H3,(H,15,18).
What are the key properties of dimethyl 2-[(3-bromo-5-hydroxybenzoyl)amino]butanedioate?
dimethyl 2-[(3-bromo-5-hydroxybenzoyl)amino]butanedioate has a molecular weight of 360.16 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3-bromo-5-hydroxybenzoyl)amino]butanedioate is sourced from PubChem (CID 118225690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).