2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-bromobenzoic acid

C11H12BrN3O4 — CID 63113236

IUPAC2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-bromobenzoic acid
SMILESNCC(=O)NCC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C11H12BrN3O4/c12-7-3-1-2-6(11(18)19)10(7)15-9(17)5-14-8(16)4-13/h1-3H,4-5,13H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeyQJCCBDBEDVNCPH-UHFFFAOYSA-N
MW330.14 g/mol
LogP0.16
Rot. Bonds5

About 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-bromobenzoic acid

2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-bromobenzoic acid (PubChem CID 63113236) has the molecular formula C11H12BrN3O4 and a molecular weight of 330.14 g/mol. Its IUPAC name is 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-bromobenzoic acid.

Molecular Properties

Compound Name2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-bromobenzoic acid
PubChem CID63113236
Molecular FormulaC11H12BrN3O4
Molecular Weight330.14 g/mol
Exact Mass329.00
IUPAC Name2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-bromobenzoic acid
SMILESNCC(=O)NCC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C11H12BrN3O4/c12-7-3-1-2-6(11(18)19)10(7)15-9(17)5-14-8(16)4-13/h1-3H,4-5,13H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeyQJCCBDBEDVNCPH-UHFFFAOYSA-N
XLogP0.16
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 63113163
3-bromo-2-[(2-phenylacetyl)amino]benzoic acid
CID 63112938
3-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid
CID 79261010
2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399
3-bromo-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 63112944
3-bromo-2-(carbamothioylamino)benzoic acid
CID 169356004
3-bromo-2-[[2-(3-hydroxyphenyl)acetyl]amino]benzoic acid
CID 63112768
3-bromo-2-(hexanoylamino)benzoic acid
CID 63112965
3-bromo-2-(nonanoylamino)benzoic acid
CID 63405626
2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid
CID 107596792
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid
CID 115459835
3-bromo-2-[[2-(3-chlorophenyl)acetyl]amino]benzoic acid
CID 63112855

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-bromobenzoic acid?
The IUPAC name of 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-bromobenzoic acid (CID 63113236) is 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-bromobenzoic acid.
What is the SMILES notation for 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-bromobenzoic acid?
The canonical SMILES for 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-bromobenzoic acid is NCC(=O)NCC(=O)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-bromobenzoic acid?
The InChIKey is QJCCBDBEDVNCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O4/c12-7-3-1-2-6(11(18)19)10(7)15-9(17)5-14-8(16)4-13/h1-3H,4-5,13H2,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-bromobenzoic acid?
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-bromobenzoic acid has a molecular weight of 330.14 g/mol, XLogP of 0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-bromobenzoic acid is sourced from PubChem (CID 63113236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).