3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid

C13H14BrN3O4 — CID 76977943

IUPAC3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid
SMILESNC(=O)CN(CC(N)=O)c1cc(Br)ccc1C=CC(=O)O
InChIInChI=1S/C13H14BrN3O4/c14-9-3-1-8(2-4-13(20)21)10(5-9)17(6-11(15)18)7-12(16)19/h1-5H,6-7H2,(H2,15,18)(H2,16,19)(H,20,21)
InChIKeyUIUHBQRYGBPCPN-UHFFFAOYSA-N
MW356.18 g/mol
LogP0.32
Rot. Bonds7

About 3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid

3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid (PubChem CID 76977943) has the molecular formula C13H14BrN3O4 and a molecular weight of 356.18 g/mol. Its IUPAC name is 3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid
PubChem CID76977943
Molecular FormulaC13H14BrN3O4
Molecular Weight356.18 g/mol
Exact Mass355.02
IUPAC Name3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid
SMILESNC(=O)CN(CC(N)=O)c1cc(Br)ccc1C=CC(=O)O
InChIInChI=1S/C13H14BrN3O4/c14-9-3-1-8(2-4-13(20)21)10(5-9)17(6-11(15)18)7-12(16)19/h1-5H,6-7H2,(H2,15,18)(H2,16,19)(H,20,21)
InChIKeyUIUHBQRYGBPCPN-UHFFFAOYSA-N
XLogP0.32
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid
CID 43364791
3-[4-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 76910035
3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
CID 169461099
(E)-3-[4-bromo-2-[cyclobutylmethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 62859731
3-(2-amino-5-bromophenyl)prop-2-enoic acid
CID 154064059
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
(E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid
CID 118839664
3-[4-bromo-2-[methyl-(4-methylcyclohexyl)amino]phenyl]prop-2-enoic acid
CID 76997910
(E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid
CID 114061882
(E)-3-[4-bromo-2-[methyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 43565254
(E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 114061884
(E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid
CID 54988857

Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid (CID 76977943) is 3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid is NC(=O)CN(CC(N)=O)c1cc(Br)ccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid?
The InChIKey is UIUHBQRYGBPCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O4/c14-9-3-1-8(2-4-13(20)21)10(5-9)17(6-11(15)18)7-12(16)19/h1-5H,6-7H2,(H2,15,18)(H2,16,19)(H,20,21).
What are the key properties of 3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid?
3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid has a molecular weight of 356.18 g/mol, XLogP of 0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis(2-amino-2-oxoethyl)amino]-4-bromophenyl]prop-2-enoic acid is sourced from PubChem (CID 76977943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).