2-[(5-bromoquinolin-8-yl)methyl-butan-2-ylamino]acetic acid

C16H19BrN2O2 — CID 115960512

IUPAC2-[(5-bromoquinolin-8-yl)methyl-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)Cc1ccc(Br)c2cccnc12
InChIInChI=1S/C16H19BrN2O2/c1-3-11(2)19(10-15(20)21)9-12-6-7-14(17)13-5-4-8-18-16(12)13/h4-8,11H,3,9-10H2,1-2H3,(H,20,21)
InChIKeyZACUFCWSKWVXTM-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.68
Rot. Bonds6

About 2-[(5-bromoquinolin-8-yl)methyl-butan-2-ylamino]acetic acid

2-[(5-bromoquinolin-8-yl)methyl-butan-2-ylamino]acetic acid (PubChem CID 115960512) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-[(5-bromoquinolin-8-yl)methyl-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromoquinolin-8-yl)methyl-butan-2-ylamino]acetic acid
PubChem CID115960512
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name2-[(5-bromoquinolin-8-yl)methyl-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)Cc1ccc(Br)c2cccnc12
InChIInChI=1S/C16H19BrN2O2/c1-3-11(2)19(10-15(20)21)9-12-6-7-14(17)13-5-4-8-18-16(12)13/h4-8,11H,3,9-10H2,1-2H3,(H,20,21)
InChIKeyZACUFCWSKWVXTM-UHFFFAOYSA-N
XLogP3.68
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromoquinolin-8-yl)methyl-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[(5-bromoquinolin-8-yl)methyl-butan-2-ylamino]acetic acid (CID 115960512) is 2-[(5-bromoquinolin-8-yl)methyl-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(5-bromoquinolin-8-yl)methyl-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(5-bromoquinolin-8-yl)methyl-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)Cc1ccc(Br)c2cccnc12.
What is the InChIKey of 2-[(5-bromoquinolin-8-yl)methyl-butan-2-ylamino]acetic acid?
The InChIKey is ZACUFCWSKWVXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-3-11(2)19(10-15(20)21)9-12-6-7-14(17)13-5-4-8-18-16(12)13/h4-8,11H,3,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[(5-bromoquinolin-8-yl)methyl-butan-2-ylamino]acetic acid?
2-[(5-bromoquinolin-8-yl)methyl-butan-2-ylamino]acetic acid has a molecular weight of 351.24 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromoquinolin-8-yl)methyl-butan-2-ylamino]acetic acid is sourced from PubChem (CID 115960512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).