2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-tert-butylamino]acetic acid

C10H14BrN3O3S — CID 79256833

IUPAC2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-tert-butylamino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)Nc1ncc(Br)s1
InChIInChI=1S/C10H14BrN3O3S/c1-10(2,3)14(5-7(15)16)9(17)13-8-12-4-6(11)18-8/h4H,5H2,1-3H3,(H,15,16)(H,12,13,17)
InChIKeyDZUCEJNZOFNOOR-UHFFFAOYSA-N
MW336.21 g/mol
LogP2.62
Rot. Bonds3

About 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-tert-butylamino]acetic acid

2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-tert-butylamino]acetic acid (PubChem CID 79256833) has the molecular formula C10H14BrN3O3S and a molecular weight of 336.21 g/mol. Its IUPAC name is 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-tert-butylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-tert-butylamino]acetic acid
PubChem CID79256833
Molecular FormulaC10H14BrN3O3S
Molecular Weight336.21 g/mol
Exact Mass334.99
IUPAC Name2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-tert-butylamino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)Nc1ncc(Br)s1
InChIInChI=1S/C10H14BrN3O3S/c1-10(2,3)14(5-7(15)16)9(17)13-8-12-4-6(11)18-8/h4H,5H2,1-3H3,(H,15,16)(H,12,13,17)
InChIKeyDZUCEJNZOFNOOR-UHFFFAOYSA-N
XLogP2.62
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-tert-butylamino]acetic acid?
The IUPAC name of 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-tert-butylamino]acetic acid (CID 79256833) is 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-tert-butylamino]acetic acid.
What is the SMILES notation for 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-tert-butylamino]acetic acid?
The canonical SMILES for 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-tert-butylamino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)Nc1ncc(Br)s1.
What is the InChIKey of 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-tert-butylamino]acetic acid?
The InChIKey is DZUCEJNZOFNOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3S/c1-10(2,3)14(5-7(15)16)9(17)13-8-12-4-6(11)18-8/h4H,5H2,1-3H3,(H,15,16)(H,12,13,17).
What are the key properties of 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-tert-butylamino]acetic acid?
2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-tert-butylamino]acetic acid has a molecular weight of 336.21 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-tert-butylamino]acetic acid is sourced from PubChem (CID 79256833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).