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

C11H12INO5S — CID 107831442

IUPAC(2R)-2-[(5-iodothiophene-3-carbonyl)amino]hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)c1csc(I)c1)C(=O)O
InChIInChI=1S/C11H12INO5S/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
InChIKeyADNUAHYIRAAQCX-SSDOTTSWSA-N
MW397.19 g/mol
LogP1.79
Rot. Bonds7

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

(2R)-2-[(5-iodothiophene-3-carbonyl)amino]hexanedioic acid (PubChem CID 107831442) has the molecular formula C11H12INO5S and a molecular weight of 397.19 g/mol. Its IUPAC name is (2R)-2-[(5-iodothiophene-3-carbonyl)amino]hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(5-iodothiophene-3-carbonyl)amino]hexanedioic acid
PubChem CID107831442
Molecular FormulaC11H12INO5S
Molecular Weight397.19 g/mol
Exact Mass396.95
IUPAC Name(2R)-2-[(5-iodothiophene-3-carbonyl)amino]hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)c1csc(I)c1)C(=O)O
InChIInChI=1S/C11H12INO5S/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
InChIKeyADNUAHYIRAAQCX-SSDOTTSWSA-N
XLogP1.79
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.19
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid
CID 107831476
(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820298
(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 79685650
(2R)-2-(thiadiazole-4-carbonylamino)hexanedioic acid
CID 114006173
5-iodo-N-propan-2-ylthiophene-3-carboxamide
CID 78949917
(2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid
CID 107835693
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
(2R)-2-[(2-methylpyridine-4-carbonyl)amino]hexanedioic acid
CID 107831282
(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 79684876
5-iodo-N-(4-methoxybutan-2-yl)thiophene-3-carboxamide
CID 78948996
(2R)-2-[(6-bromopyridine-3-carbonyl)amino]hexanedioic acid
CID 107831559
3-[(5-iodothiophene-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 79693778

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-iodothiophene-3-carbonyl)amino]hexanedioic acid?
The IUPAC name of (2R)-2-[(5-iodothiophene-3-carbonyl)amino]hexanedioic acid (CID 107831442) is (2R)-2-[(5-iodothiophene-3-carbonyl)amino]hexanedioic acid.
What is the SMILES notation for (2R)-2-[(5-iodothiophene-3-carbonyl)amino]hexanedioic acid?
The canonical SMILES for (2R)-2-[(5-iodothiophene-3-carbonyl)amino]hexanedioic acid is O=C(O)CCC[C@@H](NC(=O)c1csc(I)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(5-iodothiophene-3-carbonyl)amino]hexanedioic acid?
The InChIKey is ADNUAHYIRAAQCX-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H12INO5S/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-iodothiophene-3-carbonyl)amino]hexanedioic acid?
(2R)-2-[(5-iodothiophene-3-carbonyl)amino]hexanedioic acid has a molecular weight of 397.19 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-iodothiophene-3-carbonyl)amino]hexanedioic acid is sourced from PubChem (CID 107831442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).