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

C11H12INO5S — CID 107820298

IUPAC(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1csc(I)c1)C(=O)O
InChIInChI=1S/C11H12INO5S/c1-18-9(14)3-2-7(11(16)17)13-10(15)6-4-8(12)19-5-6/h4-5,7H,2-3H2,1H3,(H,13,15)(H,16,17)/t7-/m0/s1
InChIKeySGOQRVOETSSFSI-ZETCQYMHSA-N
MW397.19 g/mol
LogP1.49
Rot. Bonds6

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

(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107820298) has the molecular formula C11H12INO5S and a molecular weight of 397.19 g/mol. Its IUPAC name is (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID107820298
Molecular FormulaC11H12INO5S
Molecular Weight397.19 g/mol
Exact Mass396.95
IUPAC Name(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1csc(I)c1)C(=O)O
InChIInChI=1S/C11H12INO5S/c1-18-9(14)3-2-7(11(16)17)13-10(15)6-4-8(12)19-5-6/h4-5,7H,2-3H2,1H3,(H,13,15)(H,16,17)/t7-/m0/s1
InChIKeySGOQRVOETSSFSI-ZETCQYMHSA-N
XLogP1.49
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.19
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 79685650
2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82786881
(2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid
CID 107820184
(2R)-2-[(5-iodothiophene-3-carbonyl)amino]hexanedioic acid
CID 107831442
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
(2R)-5-methoxy-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 107820841
2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107702824
2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 103219400
5-iodo-N-(4-methoxybutan-2-yl)thiophene-3-carboxamide
CID 78948996
5-iodo-N-propan-2-ylthiophene-3-carboxamide
CID 78949917
methyl 4-[(5-iodothiophene-3-carbonyl)amino]butanoate
CID 78950176
5-methoxy-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 82780991

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid (CID 107820298) is (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)c1csc(I)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is SGOQRVOETSSFSI-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12INO5S/c1-18-9(14)3-2-7(11(16)17)13-10(15)6-4-8(12)19-5-6/h4-5,7H,2-3H2,1H3,(H,13,15)(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 397.19 g/mol, XLogP of 1.49, 6 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]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107820298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).