methyl (2S)-2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate

C11H14BrNO3S — CID 37150951

IUPACmethyl (2S)-2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1csc(Br)c1)C(C)C
InChIInChI=1S/C11H14BrNO3S/c1-6(2)9(11(15)16-3)13-10(14)7-4-8(12)17-5-7/h4-6,9H,1-3H3,(H,13,14)/t9-/m0/s1
InChIKeyZRLOEGYRFOHISY-VIFPVBQESA-N
MW320.21 g/mol
LogP2.44
Rot. Bonds4

About methyl (2S)-2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate

methyl (2S)-2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate (PubChem CID 37150951) has the molecular formula C11H14BrNO3S and a molecular weight of 320.21 g/mol. Its IUPAC name is methyl (2S)-2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate
PubChem CID37150951
Molecular FormulaC11H14BrNO3S
Molecular Weight320.21 g/mol
Exact Mass318.99
IUPAC Namemethyl (2S)-2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1csc(Br)c1)C(C)C
InChIInChI=1S/C11H14BrNO3S/c1-6(2)9(11(15)16-3)13-10(14)7-4-8(12)17-5-7/h4-6,9H,1-3H3,(H,13,14)/t9-/m0/s1
InChIKeyZRLOEGYRFOHISY-VIFPVBQESA-N
XLogP2.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate (CID 37150951) is methyl (2S)-2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1csc(Br)c1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate?
The InChIKey is ZRLOEGYRFOHISY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14BrNO3S/c1-6(2)9(11(15)16-3)13-10(14)7-4-8(12)17-5-7/h4-6,9H,1-3H3,(H,13,14)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate has a molecular weight of 320.21 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 37150951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).