(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid

C10H13NO4S — CID 61153074

IUPAC(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid
SMILESCc1cc(C(=O)N[C@@H](CO)C(=O)O)sc1C
InChIInChI=1S/C10H13NO4S/c1-5-3-8(16-6(5)2)9(13)11-7(4-12)10(14)15/h3,7,12H,4H2,1-2H3,(H,11,13)(H,14,15)/t7-/m0/s1
InChIKeyXHQOIFLCGUNDLF-ZETCQYMHSA-N
MW243.28 g/mol
LogP0.54
Rot. Bonds4

About (2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid

(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid (PubChem CID 61153074) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is (2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid
PubChem CID61153074
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid
SMILESCc1cc(C(=O)N[C@@H](CO)C(=O)O)sc1C
InChIInChI=1S/C10H13NO4S/c1-5-3-8(16-6(5)2)9(13)11-7(4-12)10(14)15/h3,7,12H,4H2,1-2H3,(H,11,13)(H,14,15)/t7-/m0/s1
InChIKeyXHQOIFLCGUNDLF-ZETCQYMHSA-N
XLogP0.54
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-amino-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821349
(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975741
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid
CID 61132299
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43170130
(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 79010793
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 61137175
(2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 79981541
2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 79981900
N-(4-bromobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
CID 83178836
N-(2,3-dihydroxypropyl)-4,5-dimethylthiophene-2-carboxamide
CID 66175829
methyl (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 93038369
N-(1-chlorobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
CID 114294744

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid (CID 61153074) is (2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid is Cc1cc(C(=O)N[C@@H](CO)C(=O)O)sc1C.
What is the InChIKey of (2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid?
The InChIKey is XHQOIFLCGUNDLF-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-5-3-8(16-6(5)2)9(13)11-7(4-12)10(14)15/h3,7,12H,4H2,1-2H3,(H,11,13)(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid?
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid has a molecular weight of 243.28 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61153074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).