(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid

C11H12BrNO5S — CID 79981681

IUPAC(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid
SMILESCc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1Br
InChIInChI=1S/C11H12BrNO5S/c1-5-4-7(19-9(5)12)10(16)13-6(11(17)18)2-3-8(14)15/h4,6H,2-3H2,1H3,(H,13,16)(H,14,15)(H,17,18)/t6-/m0/s1
InChIKeyYMNMNZMWVMXSTN-LURJTMIESA-N
MW350.19 g/mol
LogP1.87
Rot. Bonds6

About (2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid

(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid (PubChem CID 79981681) has the molecular formula C11H12BrNO5S and a molecular weight of 350.19 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid
PubChem CID79981681
Molecular FormulaC11H12BrNO5S
Molecular Weight350.19 g/mol
Exact Mass348.96
IUPAC Name(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid
SMILESCc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1Br
InChIInChI=1S/C11H12BrNO5S/c1-5-4-7(19-9(5)12)10(16)13-6(11(17)18)2-3-8(14)15/h4,6H,2-3H2,1H3,(H,13,16)(H,14,15)(H,17,18)/t6-/m0/s1
InChIKeyYMNMNZMWVMXSTN-LURJTMIESA-N
XLogP1.87
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid
CID 79981827
(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820452
(2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanoic acid
CID 107563587
2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 79981900
(2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 79981541
(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039281
5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-carboxamide
CID 83178239
5-bromo-N-(4-methoxybutan-2-yl)-4-methylthiophene-2-carboxamide
CID 79936109
(2S)-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanedioic acid
CID 80733821
N-[(2S)-1-aminopropan-2-yl]-5-bromo-4-methylthiophene-2-carboxamide;hydrochloride
CID 130662551
(2R)-2-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]pentanoic acid
CID 107563412
(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid
CID 61153748

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid (CID 79981681) is (2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid is Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1Br.
What is the InChIKey of (2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid?
The InChIKey is YMNMNZMWVMXSTN-LURJTMIESA-N. The full InChI is InChI=1S/C11H12BrNO5S/c1-5-4-7(19-9(5)12)10(16)13-6(11(17)18)2-3-8(14)15/h4,6H,2-3H2,1H3,(H,13,16)(H,14,15)(H,17,18)/t6-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid?
(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid has a molecular weight of 350.19 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 79981681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).