2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-methylbutanoic acid

C11H14BrNO4S — CID 120518486

IUPAC2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(OC)c(Br)s1)C(=O)O
InChIInChI=1S/C11H14BrNO4S/c1-4-11(2,10(15)16)13-9(14)7-5-6(17-3)8(12)18-7/h5H,4H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyRVBQRDVWQKWROD-UHFFFAOYSA-N
MW336.21 g/mol
LogP2.50
Rot. Bonds5

About 2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-methylbutanoic acid

2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-methylbutanoic acid (PubChem CID 120518486) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is 2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-methylbutanoic acid
PubChem CID120518486
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(OC)c(Br)s1)C(=O)O
InChIInChI=1S/C11H14BrNO4S/c1-4-11(2,10(15)16)13-9(14)7-5-6(17-3)8(12)18-7/h5H,4H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyRVBQRDVWQKWROD-UHFFFAOYSA-N
XLogP2.50
TPSA75.63 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 ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,5-dimethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 79792186
2-[(4-ethyl-5-propylthiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 79793352
4-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-4-phenylbutanoic acid
CID 120518926
6-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]hexanoic acid
CID 120522496
2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-cyclopropylacetic acid
CID 120521147
2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
CID 103416271
2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 120686259
1-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120515069
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-5-bromo-4-methylthiophene-2-carboxamide
CID 79996495
(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid
CID 142416073
(2R)-2-[(4-amino-5-iodo-2-methoxybenzoyl)amino]-2-methylbutanoic acid
CID 142416081
5-bromo-4-methoxy-N,N-dimethylthiophene-2-carboxamide
CID 130684536

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-methylbutanoic acid (CID 120518486) is 2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1cc(OC)c(Br)s1)C(=O)O.
What is the InChIKey of 2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-methylbutanoic acid?
The InChIKey is RVBQRDVWQKWROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-4-11(2,10(15)16)13-9(14)7-5-6(17-3)8(12)18-7/h5H,4H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-methylbutanoic acid?
2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-methylbutanoic acid has a molecular weight of 336.21 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 120518486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).