(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid

C10H10INO5S — CID 79685650

IUPAC(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)c1csc(I)c1)C(=O)O
InChIInChI=1S/C10H10INO5S/c1-17-8(13)3-6(10(15)16)12-9(14)5-2-7(11)18-4-5/h2,4,6H,3H2,1H3,(H,12,14)(H,15,16)/t6-/m0/s1
InChIKeyPBHUPQWJVPROAC-LURJTMIESA-N
MW383.16 g/mol
LogP1.10
Rot. Bonds5

About (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 79685650) has the molecular formula C10H10INO5S and a molecular weight of 383.16 g/mol. Its IUPAC name is (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
PubChem CID79685650
Molecular FormulaC10H10INO5S
Molecular Weight383.16 g/mol
Exact Mass382.93
IUPAC Name(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)c1csc(I)c1)C(=O)O
InChIInChI=1S/C10H10INO5S/c1-17-8(13)3-6(10(15)16)12-9(14)5-2-7(11)18-4-5/h2,4,6H,3H2,1H3,(H,12,14)(H,15,16)/t6-/m0/s1
InChIKeyPBHUPQWJVPROAC-LURJTMIESA-N
XLogP1.10
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.16
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820298
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
5-iodo-N-propan-2-ylthiophene-3-carboxamide
CID 78949917
(2R)-2-[(5-iodothiophene-3-carbonyl)amino]hexanedioic acid
CID 107831442
5-iodo-N-(4-methoxybutan-2-yl)thiophene-3-carboxamide
CID 78948996
2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82786881
(2S)-4-methoxy-2-[[3-(methoxymethyl)benzoyl]amino]-4-oxobutanoic acid
CID 63306864
(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 79684876
methyl 4-[(5-iodothiophene-3-carbonyl)amino]butanoate
CID 78950176
3-[(5-iodothiophene-3-carbonyl)amino]-2-methoxypropanoic acid
CID 106107566
5-iodo-N-(3-oxopentan-2-yl)thiophene-3-carboxamide
CID 79692763
5-iodo-N-(1-phenylpropan-2-yl)thiophene-3-carboxamide
CID 79692781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid (CID 79685650) is (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)c1csc(I)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is PBHUPQWJVPROAC-LURJTMIESA-N. The full InChI is InChI=1S/C10H10INO5S/c1-17-8(13)3-6(10(15)16)12-9(14)5-2-7(11)18-4-5/h2,4,6H,3H2,1H3,(H,12,14)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 383.16 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 79685650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).