(2S)-4-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanoic acid

C13H15NO3S2 — CID 80733410

IUPAC(2S)-4-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cc2sccc2s1)C(=O)O
InChIInChI=1S/C13H15NO3S2/c1-7(2)5-8(13(16)17)14-12(15)11-6-10-9(19-11)3-4-18-10/h3-4,6-8H,5H2,1-2H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyMWZKCBUPRIOKPH-QMMMGPOBSA-N
MW297.40 g/mol
LogP3.19
Rot. Bonds5

About (2S)-4-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanoic acid

(2S)-4-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanoic acid (PubChem CID 80733410) has the molecular formula C13H15NO3S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (2S)-4-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanoic acid
PubChem CID80733410
Molecular FormulaC13H15NO3S2
Molecular Weight297.40 g/mol
Exact Mass297.05
IUPAC Name(2S)-4-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cc2sccc2s1)C(=O)O
InChIInChI=1S/C13H15NO3S2/c1-7(2)5-8(13(16)17)14-12(15)11-6-10-9(19-11)3-4-18-10/h3-4,6-8H,5H2,1-2H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyMWZKCBUPRIOKPH-QMMMGPOBSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(thieno[3,2-b]thiophene-5-carbonylamino)propanoic acid
CID 80729193
(2S)-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanedioic acid
CID 80733821
N-(1-aminopropan-2-yl)thieno[3,2-b]thiophene-5-carboxamide
CID 80745015
(2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoic acid
CID 42150236
N-(3-oxopentan-2-yl)thieno[3,2-b]thiophene-5-carboxamide
CID 80744691
(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975741
(2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975412
2-methyl-1-thieno[3,2-b]thiophen-5-ylbutan-1-one
CID 115787961
2-methyl-3-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid
CID 80733667
(2R)-2-[(4-acetylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 119364770
4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 5197370
4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid
CID 43238542

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanoic acid (CID 80733410) is (2S)-4-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanoic acid is CC(C)C[C@H](NC(=O)c1cc2sccc2s1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanoic acid?
The InChIKey is MWZKCBUPRIOKPH-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15NO3S2/c1-7(2)5-8(13(16)17)14-12(15)11-6-10-9(19-11)3-4-18-10/h3-4,6-8H,5H2,1-2H3,(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanoic acid?
(2S)-4-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanoic acid has a molecular weight of 297.40 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(thieno[3,2-b]thiophene-5-carbonylamino)pentanoic acid is sourced from PubChem (CID 80733410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).