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

C10H13NO3S — CID 61132299

IUPAC(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid
SMILESCc1cc(C(=O)N[C@@H](C)C(=O)O)sc1C
InChIInChI=1S/C10H13NO3S/c1-5-4-8(15-7(5)3)9(12)11-6(2)10(13)14/h4,6H,1-3H3,(H,11,12)(H,13,14)/t6-/m0/s1
InChIKeyHBBGGWAQKAEMNK-LURJTMIESA-N
MW227.28 g/mol
LogP1.57
Rot. Bonds3

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

(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid (PubChem CID 61132299) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is (2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid
PubChem CID61132299
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid
SMILESCc1cc(C(=O)N[C@@H](C)C(=O)O)sc1C
InChIInChI=1S/C10H13NO3S/c1-5-4-8(15-7(5)3)9(12)11-6(2)10(13)14/h4,6H,1-3H3,(H,11,12)(H,13,14)/t6-/m0/s1
InChIKeyHBBGGWAQKAEMNK-LURJTMIESA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 61153074
(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975741
(2R)-2-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid
CID 54991565
(2R)-4-amino-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821349
N-(4-bromobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
CID 83178836
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43170130
N-[(1R)-1-(4-bromophenyl)ethyl]-4,5-dimethylthiophene-2-carboxamide
CID 31495830
N-[1-(4-chlorophenyl)ethyl]-4,5-dimethylthiophene-2-carboxamide
CID 42906351
4,5-dimethyl-N-[(1R)-1-(5-methylfuran-2-yl)ethyl]thiophene-2-carboxamide
CID 51922993
N-[(2R)-2-hydroxypropyl]-4,5-dimethylthiophene-2-carboxamide
CID 83031116

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid (CID 61132299) is (2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid is Cc1cc(C(=O)N[C@@H](C)C(=O)O)sc1C.
What is the InChIKey of (2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid?
The InChIKey is HBBGGWAQKAEMNK-LURJTMIESA-N. The full InChI is InChI=1S/C10H13NO3S/c1-5-4-8(15-7(5)3)9(12)11-6(2)10(13)14/h4,6H,1-3H3,(H,11,12)(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid?
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 61132299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).