2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl 2-bromo-2-methylpropanoate;hydrochloride

C12H22BrClN4O5 — CID 141478593

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl 2-bromo-2-methylpropanoate;hydrochloride
SMILESCC(C)(Br)C(=O)OCCNC(=O)CNC(=O)CNC(=O)CN.Cl
InChIInChI=1S/C12H21BrN4O5.ClH/c1-12(2,13)11(21)22-4-3-15-9(19)6-17-10(20)7-16-8(18)5-14;/h3-7,14H2,1-2H3,(H,15,19)(H,16,18)(H,17,20);1H
InChIKeyACKWAHZRTXQKFX-UHFFFAOYSA-N
MW417.69 g/mol
LogP-1.57
Rot. Bonds9

About 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl 2-bromo-2-methylpropanoate;hydrochloride

2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl 2-bromo-2-methylpropanoate;hydrochloride (PubChem CID 141478593) has the molecular formula C12H22BrClN4O5 and a molecular weight of 417.69 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl 2-bromo-2-methylpropanoate;hydrochloride.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl 2-bromo-2-methylpropanoate;hydrochloride
PubChem CID141478593
Molecular FormulaC12H22BrClN4O5
Molecular Weight417.69 g/mol
Exact Mass416.05
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl 2-bromo-2-methylpropanoate;hydrochloride
SMILESCC(C)(Br)C(=O)OCCNC(=O)CNC(=O)CNC(=O)CN.Cl
InChIInChI=1S/C12H21BrN4O5.ClH/c1-12(2,13)11(21)22-4-3-15-9(19)6-17-10(20)7-16-8(18)5-14;/h3-7,14H2,1-2H3,(H,15,19)(H,16,18)(H,17,20);1H
InChIKeyACKWAHZRTXQKFX-UHFFFAOYSA-N
XLogP-1.57
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.69
LogP ≤ 5-1.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl 2-bromo-2-methylpropanoate;hydrochloride?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl 2-bromo-2-methylpropanoate;hydrochloride (CID 141478593) is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl 2-bromo-2-methylpropanoate;hydrochloride.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl 2-bromo-2-methylpropanoate;hydrochloride?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl 2-bromo-2-methylpropanoate;hydrochloride is CC(C)(Br)C(=O)OCCNC(=O)CNC(=O)CNC(=O)CN.Cl.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl 2-bromo-2-methylpropanoate;hydrochloride?
The InChIKey is ACKWAHZRTXQKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4O5.ClH/c1-12(2,13)11(21)22-4-3-15-9(19)6-17-10(20)7-16-8(18)5-14;/h3-7,14H2,1-2H3,(H,15,19)(H,16,18)(H,17,20);1H.
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl 2-bromo-2-methylpropanoate;hydrochloride?
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl 2-bromo-2-methylpropanoate;hydrochloride has a molecular weight of 417.69 g/mol, XLogP of -1.57, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl 2-bromo-2-methylpropanoate;hydrochloride is sourced from PubChem (CID 141478593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).