2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2-methylbutanoic acid

C13H17BrN2O4S — CID 119199151

IUPAC2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C(C)NC(=O)c1ccc(Br)s1)C(=O)O
InChIInChI=1S/C13H17BrN2O4S/c1-4-13(3,12(19)20)16-10(17)7(2)15-11(18)8-5-6-9(14)21-8/h5-7H,4H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyXLQBPBBMBTXDMQ-UHFFFAOYSA-N
MW377.26 g/mol
LogP2.00
Rot. Bonds6

About 2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2-methylbutanoic acid

2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2-methylbutanoic acid (PubChem CID 119199151) has the molecular formula C13H17BrN2O4S and a molecular weight of 377.26 g/mol. Its IUPAC name is 2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2-methylbutanoic acid
PubChem CID119199151
Molecular FormulaC13H17BrN2O4S
Molecular Weight377.26 g/mol
Exact Mass376.01
IUPAC Name2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C(C)NC(=O)c1ccc(Br)s1)C(=O)O
InChIInChI=1S/C13H17BrN2O4S/c1-4-13(3,12(19)20)16-10(17)7(2)15-11(18)8-5-6-9(14)21-8/h5-7H,4H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyXLQBPBBMBTXDMQ-UHFFFAOYSA-N
XLogP2.00
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 94193223
N-[1-[(1-amino-2,3-dimethylbutan-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide;hydrochloride
CID 119608372
N-[1-[(1-amino-2-cyclopropylpropan-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide
CID 119575303
5-bromo-N-(3-oxobutan-2-yl)thiophene-2-carboxamide
CID 64997082
(2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid
CID 119193926
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide;hydrochloride
CID 119384927
5-bromo-N-[1-[[2-(4-bromophenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55848136
5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide
CID 95778028
2-[2-(furan-3-carbonylamino)propanoylamino]-2-methylbutanoic acid
CID 119199037
5-bromo-N-[1-[2-(methylamino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide;hydrochloride
CID 120827801
N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-4-tert-butylbenzamide
CID 35187078
5-bromo-N-[1-(4-iodoanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55831882

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2-methylbutanoic acid (CID 119199151) is 2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)C(C)NC(=O)c1ccc(Br)s1)C(=O)O.
What is the InChIKey of 2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2-methylbutanoic acid?
The InChIKey is XLQBPBBMBTXDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4S/c1-4-13(3,12(19)20)16-10(17)7(2)15-11(18)8-5-6-9(14)21-8/h5-7H,4H2,1-3H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2-methylbutanoic acid?
2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2-methylbutanoic acid has a molecular weight of 377.26 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 119199151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).