2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid

C9H12BrN3O3S — CID 79801262

IUPAC2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Nc1ncc(Br)s1)C(=O)O
InChIInChI=1S/C9H12BrN3O3S/c1-3-9(2,6(14)15)13-7(16)12-8-11-4-5(10)17-8/h4H,3H2,1-2H3,(H,14,15)(H2,11,12,13,16)
InChIKeyJEJKIRNTMQQSBK-UHFFFAOYSA-N
MW322.18 g/mol
LogP2.28
Rot. Bonds4

About 2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid

2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid (PubChem CID 79801262) has the molecular formula C9H12BrN3O3S and a molecular weight of 322.18 g/mol. Its IUPAC name is 2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid
PubChem CID79801262
Molecular FormulaC9H12BrN3O3S
Molecular Weight322.18 g/mol
Exact Mass320.98
IUPAC Name2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Nc1ncc(Br)s1)C(=O)O
InChIInChI=1S/C9H12BrN3O3S/c1-3-9(2,6(14)15)13-7(16)12-8-11-4-5(10)17-8/h4H,3H2,1-2H3,(H,14,15)(H2,11,12,13,16)
InChIKeyJEJKIRNTMQQSBK-UHFFFAOYSA-N
XLogP2.28
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid
CID 79801430
N-(5-bromo-1,3-thiazol-2-yl)propanamide
CID 60654828
ethyl 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116537791
2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798189
N-(5-bromo-1,3-thiazol-2-yl)butanamide
CID 22170788
2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 79799059
2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-butan-2-ylamino]acetic acid
CID 61205989
(2S)-N-(5-bromo-1,3-thiazol-2-yl)-2-(methylamino)propanamide
CID 130563823
2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-tert-butylamino]acetic acid
CID 79256833
2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-methylbutanoic acid
CID 79801356
2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 107576585
2-[(2,4-dimethyl-3-pyridinyl)carbamoylamino]-2-methylbutanoic acid
CID 112741948

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid (CID 79801262) is 2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)Nc1ncc(Br)s1)C(=O)O.
What is the InChIKey of 2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid?
The InChIKey is JEJKIRNTMQQSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3S/c1-3-9(2,6(14)15)13-7(16)12-8-11-4-5(10)17-8/h4H,3H2,1-2H3,(H,14,15)(H2,11,12,13,16).
What are the key properties of 2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid?
2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid has a molecular weight of 322.18 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 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)carbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 79801262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).