2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid

C11H15BrN2O4S — CID 54984381

IUPAC2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)N(C)Cc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C11H15BrN2O4S/c1-6(15)9(10(16)17)13-11(18)14(2)4-8-3-7(12)5-19-8/h3,5-6,9,15H,4H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyHPNJOCGTQNSZIB-UHFFFAOYSA-N
MW351.22 g/mol
LogP1.49
Rot. Bonds5

About 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid

2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid (PubChem CID 54984381) has the molecular formula C11H15BrN2O4S and a molecular weight of 351.22 g/mol. Its IUPAC name is 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
PubChem CID54984381
Molecular FormulaC11H15BrN2O4S
Molecular Weight351.22 g/mol
Exact Mass349.99
IUPAC Name2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)N(C)Cc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C11H15BrN2O4S/c1-6(15)9(10(16)17)13-11(18)14(2)4-8-3-7(12)5-19-8/h3,5-6,9,15H,4H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyHPNJOCGTQNSZIB-UHFFFAOYSA-N
XLogP1.49
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid (CID 54984381) is 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)N(C)Cc1cc(Br)cs1)C(=O)O.
What is the InChIKey of 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is HPNJOCGTQNSZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S/c1-6(15)9(10(16)17)13-11(18)14(2)4-8-3-7(12)5-19-8/h3,5-6,9,15H,4H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid?
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 351.22 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 54984381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).