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

C10H14BrN3O3S — CID 61205989

IUPAC2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Nc1ncc(Br)s1
InChIInChI=1S/C10H14BrN3O3S/c1-3-6(2)14(5-8(15)16)10(17)13-9-12-4-7(11)18-9/h4,6H,3,5H2,1-2H3,(H,15,16)(H,12,13,17)
InChIKeyXRVFQUUXJJZQDD-UHFFFAOYSA-N
MW336.21 g/mol
LogP2.62
Rot. Bonds5

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

2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-butan-2-ylamino]acetic acid (PubChem CID 61205989) 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-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-butan-2-ylamino]acetic acid
PubChem CID61205989
Molecular FormulaC10H14BrN3O3S
Molecular Weight336.21 g/mol
Exact Mass334.99
IUPAC Name2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Nc1ncc(Br)s1
InChIInChI=1S/C10H14BrN3O3S/c1-3-6(2)14(5-8(15)16)10(17)13-9-12-4-7(11)18-9/h4,6H,3,5H2,1-2H3,(H,15,16)(H,12,13,17)
InChIKeyXRVFQUUXJJZQDD-UHFFFAOYSA-N
XLogP2.62
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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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Related Compounds

2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-tert-butylamino]acetic acid
CID 79256833
3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-methylamino]propanoic acid
CID 61206545
2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-cyclopentylamino]acetic acid
CID 61205623
2-[N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chloroanilino]acetic acid
CID 61205070
N-(5-bromo-1,3-thiazol-2-yl)propanamide
CID 60654828
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-butan-2-ylamino]acetic acid
CID 107576309
2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid
CID 79801262
N-(5-bromo-1,3-thiazol-2-yl)-2-phenylbutanamide
CID 54917989
N-(5-bromo-1,3-thiazol-2-yl)butanamide
CID 22170788
(2S)-N-(5-bromo-1,3-thiazol-2-yl)-2-(methylamino)propanamide
CID 130563823
2-[butan-2-yl-[(4-fluorophenyl)carbamoyl]amino]acetic acid
CID 60828601
2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid
CID 61196347

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-butan-2-ylamino]acetic acid (CID 61205989) is 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)C(=O)Nc1ncc(Br)s1.
What is the InChIKey of 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-butan-2-ylamino]acetic acid?
The InChIKey is XRVFQUUXJJZQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3S/c1-3-6(2)14(5-8(15)16)10(17)13-9-12-4-7(11)18-9/h4,6H,3,5H2,1-2H3,(H,15,16)(H,12,13,17).
What are the key properties of 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-butan-2-ylamino]acetic acid?
2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-butan-2-ylamino]acetic acid has a molecular weight of 336.21 g/mol, XLogP of 2.62, 5 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-butan-2-ylamino]acetic acid is sourced from PubChem (CID 61205989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).