(2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid

C11H12BrNO5S — CID 107831476

IUPAC(2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)c1csc(Br)c1)C(=O)O
InChIInChI=1S/C11H12BrNO5S/c12-8-4-6(5-19-8)10(16)13-7(11(17)18)2-1-3-9(14)15/h4-5,7H,1-3H2,(H,13,16)(H,14,15)(H,17,18)/t7-/m1/s1
InChIKeyOKSAGGLYBRZPNP-SSDOTTSWSA-N
MW350.19 g/mol
LogP1.95
Rot. Bonds7

About (2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid

(2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid (PubChem CID 107831476) has the molecular formula C11H12BrNO5S and a molecular weight of 350.19 g/mol. Its IUPAC name is (2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid
PubChem CID107831476
Molecular FormulaC11H12BrNO5S
Molecular Weight350.19 g/mol
Exact Mass348.96
IUPAC Name(2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)c1csc(Br)c1)C(=O)O
InChIInChI=1S/C11H12BrNO5S/c12-8-4-6(5-19-8)10(16)13-7(11(17)18)2-1-3-9(14)15/h4-5,7H,1-3H2,(H,13,16)(H,14,15)(H,17,18)/t7-/m1/s1
InChIKeyOKSAGGLYBRZPNP-SSDOTTSWSA-N
XLogP1.95
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(5-iodothiophene-3-carbonyl)amino]hexanedioic acid
CID 107831442
2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82786881
2-[(5-bromothiophene-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 43357752
2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid
CID 114916690
2-[(5-bromothiophene-3-carbonyl)amino]-4-methylpentanoic acid
CID 43353273
2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid
CID 43353217
(2R)-2-[(6-bromopyridine-3-carbonyl)amino]hexanedioic acid
CID 107831559
(2R)-2-(thiadiazole-4-carbonylamino)hexanedioic acid
CID 114006173
5-bromo-N-(4-bromobutan-2-yl)thiophene-3-carboxamide
CID 107966213
2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 43354005
(2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid
CID 107835693
4-[(5-bromothiophene-3-carbonyl)amino]-2-methylbutanoic acid
CID 80538251

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid?
The IUPAC name of (2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid (CID 107831476) is (2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid.
What is the SMILES notation for (2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid?
The canonical SMILES for (2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid is O=C(O)CCC[C@@H](NC(=O)c1csc(Br)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid?
The InChIKey is OKSAGGLYBRZPNP-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H12BrNO5S/c12-8-4-6(5-19-8)10(16)13-7(11(17)18)2-1-3-9(14)15/h4-5,7H,1-3H2,(H,13,16)(H,14,15)(H,17,18)/t7-/m1/s1.
What are the key properties of (2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid?
(2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid has a molecular weight of 350.19 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid is sourced from PubChem (CID 107831476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).