(3,5-dibromophenyl) 2-[[(2-aminoacetyl)amino]methyl]butanoate

C13H16Br2N2O3 — CID 70059203

IUPAC(3,5-dibromophenyl) 2-[[(2-aminoacetyl)amino]methyl]butanoate
SMILESCCC(CNC(=O)CN)C(=O)Oc1cc(Br)cc(Br)c1
InChIInChI=1S/C13H16Br2N2O3/c1-2-8(7-17-12(18)6-16)13(19)20-11-4-9(14)3-10(15)5-11/h3-5,8H,2,6-7,16H2,1H3,(H,17,18)
InChIKeyOSLZKTMJVSXRKT-UHFFFAOYSA-N
MW408.09 g/mol
LogP2.22
Rot. Bonds6

About (3,5-dibromophenyl) 2-[[(2-aminoacetyl)amino]methyl]butanoate

(3,5-dibromophenyl) 2-[[(2-aminoacetyl)amino]methyl]butanoate (PubChem CID 70059203) has the molecular formula C13H16Br2N2O3 and a molecular weight of 408.09 g/mol. Its IUPAC name is (3,5-dibromophenyl) 2-[[(2-aminoacetyl)amino]methyl]butanoate.

Molecular Properties

Compound Name(3,5-dibromophenyl) 2-[[(2-aminoacetyl)amino]methyl]butanoate
PubChem CID70059203
Molecular FormulaC13H16Br2N2O3
Molecular Weight408.09 g/mol
Exact Mass405.95
IUPAC Name(3,5-dibromophenyl) 2-[[(2-aminoacetyl)amino]methyl]butanoate
SMILESCCC(CNC(=O)CN)C(=O)Oc1cc(Br)cc(Br)c1
InChIInChI=1S/C13H16Br2N2O3/c1-2-8(7-17-12(18)6-16)13(19)20-11-4-9(14)3-10(15)5-11/h3-5,8H,2,6-7,16H2,1H3,(H,17,18)
InChIKeyOSLZKTMJVSXRKT-UHFFFAOYSA-N
XLogP2.22
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,5-dibromophenyl) carbamate
CID 175177777
(3-bromo-5-nitrophenyl) 2-aminobutanoate
CID 174295224
phenyl 2-(aminomethyl)butanoate
CID 174556274
2-amino-1-(3-bromo-5-methoxyphenyl)ethanone
CID 83720839
2-(3-bromophenoxy)-N-(2-hydroxybutyl)acetamide
CID 115577661
2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]butanoic acid
CID 107938080
3-(3-bromophenoxy)-N-(2-ethylbutyl)propanamide
CID 115612621
3,5-dibromo-N-(2-chlorobutyl)benzamide
CID 107975285
3-[[(2-aminoacetyl)amino]methyl]pentanoic acid
CID 81072834
N-(3-amino-2-methylpropyl)-2-(3-bromophenoxy)acetamide;hydrochloride
CID 119997634
3,5-dibromo-N-methyl-N-[2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 107980558
2-amino-N-[2-(4-chlorophenoxy)propyl]acetamide;hydrochloride
CID 119335581

Frequently Asked Questions

What is the IUPAC name of (3,5-dibromophenyl) 2-[[(2-aminoacetyl)amino]methyl]butanoate?
The IUPAC name of (3,5-dibromophenyl) 2-[[(2-aminoacetyl)amino]methyl]butanoate (CID 70059203) is (3,5-dibromophenyl) 2-[[(2-aminoacetyl)amino]methyl]butanoate.
What is the SMILES notation for (3,5-dibromophenyl) 2-[[(2-aminoacetyl)amino]methyl]butanoate?
The canonical SMILES for (3,5-dibromophenyl) 2-[[(2-aminoacetyl)amino]methyl]butanoate is CCC(CNC(=O)CN)C(=O)Oc1cc(Br)cc(Br)c1.
What is the InChIKey of (3,5-dibromophenyl) 2-[[(2-aminoacetyl)amino]methyl]butanoate?
The InChIKey is OSLZKTMJVSXRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O3/c1-2-8(7-17-12(18)6-16)13(19)20-11-4-9(14)3-10(15)5-11/h3-5,8H,2,6-7,16H2,1H3,(H,17,18).
What are the key properties of (3,5-dibromophenyl) 2-[[(2-aminoacetyl)amino]methyl]butanoate?
(3,5-dibromophenyl) 2-[[(2-aminoacetyl)amino]methyl]butanoate has a molecular weight of 408.09 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromophenyl) 2-[[(2-aminoacetyl)amino]methyl]butanoate is sourced from PubChem (CID 70059203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).