4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-(bromomethyl)-2-methylbutanoic acid

C10H18BrN3O4 — CID 175344038

IUPAC4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-(bromomethyl)-2-methylbutanoic acid
SMILESCC(CBr)(CCNC(=O)CNC(=O)CN)C(=O)O
InChIInChI=1S/C10H18BrN3O4/c1-10(6-11,9(17)18)2-3-13-8(16)5-14-7(15)4-12/h2-6,12H2,1H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyZSLHQDDEDRCILV-UHFFFAOYSA-N
MW324.18 g/mol
LogP-0.95
Rot. Bonds8

About 4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-(bromomethyl)-2-methylbutanoic acid

4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-(bromomethyl)-2-methylbutanoic acid (PubChem CID 175344038) has the molecular formula C10H18BrN3O4 and a molecular weight of 324.18 g/mol. Its IUPAC name is 4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-(bromomethyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-(bromomethyl)-2-methylbutanoic acid
PubChem CID175344038
Molecular FormulaC10H18BrN3O4
Molecular Weight324.18 g/mol
Exact Mass323.05
IUPAC Name4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-(bromomethyl)-2-methylbutanoic acid
SMILESCC(CBr)(CCNC(=O)CNC(=O)CN)C(=O)O
InChIInChI=1S/C10H18BrN3O4/c1-10(6-11,9(17)18)2-3-13-8(16)5-14-7(15)4-12/h2-6,12H2,1H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyZSLHQDDEDRCILV-UHFFFAOYSA-N
XLogP-0.95
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-(bromomethyl)-2-methylbutanoic acid with MolForge

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Related Compounds

bromo 4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2,2-dimethylbutanoate
CID 175344037
2-amino-N-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]acetamide
CID 115519305
2-amino-N-[2-[3-[(2-methylpropan-2-yl)oxy]propylamino]-2-oxoethyl]acetamide
CID 147267401
2-amino-N-[2-[2-(carbamoylamino)ethylamino]-2-oxoethyl]acetamide
CID 83111303
ethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetate
CID 7020070
2-amino-N-[2-(2-ethoxyethylamino)-2-oxoethyl]acetamide
CID 60846761
2-amino-N-[2-[bis[2-[(2-aminoacetyl)amino]ethyl]amino]ethyl]acetamide
CID 59349236
2-amino-N-[2-[[2-[[2-[[2-[[2-(2-methylprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide
CID 121440614
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid
CID 59469730
2-[[[2-[(2-aminoacetyl)amino]acetyl]amino]methyl]-3-methylbutanoic acid
CID 65224439
tert-butyl 2-[(2-aminoacetyl)amino]acetate
CID 15403805
2-[(2-aminoacetyl)amino]acetic acid;2,2,2-trifluoroacetic acid
CID 131726212

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-(bromomethyl)-2-methylbutanoic acid?
The IUPAC name of 4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-(bromomethyl)-2-methylbutanoic acid (CID 175344038) is 4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-(bromomethyl)-2-methylbutanoic acid.
What is the SMILES notation for 4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-(bromomethyl)-2-methylbutanoic acid?
The canonical SMILES for 4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-(bromomethyl)-2-methylbutanoic acid is CC(CBr)(CCNC(=O)CNC(=O)CN)C(=O)O.
What is the InChIKey of 4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-(bromomethyl)-2-methylbutanoic acid?
The InChIKey is ZSLHQDDEDRCILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrN3O4/c1-10(6-11,9(17)18)2-3-13-8(16)5-14-7(15)4-12/h2-6,12H2,1H3,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-(bromomethyl)-2-methylbutanoic acid?
4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-(bromomethyl)-2-methylbutanoic acid has a molecular weight of 324.18 g/mol, XLogP of -0.95, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-(bromomethyl)-2-methylbutanoic acid is sourced from PubChem (CID 175344038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).