(2S)-2-methyl-3-[methyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid

C17H17NO4S — CID 100641723

IUPAC(2S)-2-methyl-3-[methyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid
SMILESC[C@@H](CN(C)C(=O)c1ccccc1C(=O)c1cccs1)C(=O)O
InChIInChI=1S/C17H17NO4S/c1-11(17(21)22)10-18(2)16(20)13-7-4-3-6-12(13)15(19)14-8-5-9-23-14/h3-9,11H,10H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyAWACYHDJXLIYRH-NSHDSACASA-N
MW331.39 g/mol
LogP2.77
Rot. Bonds6

About (2S)-2-methyl-3-[methyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid

(2S)-2-methyl-3-[methyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid (PubChem CID 100641723) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is (2S)-2-methyl-3-[methyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-[methyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid
PubChem CID100641723
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name(2S)-2-methyl-3-[methyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid
SMILESC[C@@H](CN(C)C(=O)c1ccccc1C(=O)c1cccs1)C(=O)O
InChIInChI=1S/C17H17NO4S/c1-11(17(21)22)10-18(2)16(20)13-7-4-3-6-12(13)15(19)14-8-5-9-23-14/h3-9,11H,10H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyAWACYHDJXLIYRH-NSHDSACASA-N
XLogP2.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid
CID 119033249
N-methyl-2-(thiophene-2-carbonyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 38274579
2-methyl-3-[methyl-[(2-phenyl-1-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
CID 122002618
3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid
CID 100650340
N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2-(thiophene-2-carbonyl)benzamide
CID 78817110
N-(2-hydroxy-2-thiophen-2-ylethyl)-N-methylthiophene-2-carboxamide
CID 110663600
3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 122107756
2-methyl-3-[methyl-(2-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 55007876
2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid
CID 82324480
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-(thiophene-2-carbonyl)benzamide
CID 111596646
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate
CID 8970571
N-(2,2-difluoroethyl)-N-methylthiophene-2-carboxamide
CID 115611555

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[methyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-methyl-3-[methyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid (CID 100641723) is (2S)-2-methyl-3-[methyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-[methyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-[methyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid is C[C@@H](CN(C)C(=O)c1ccccc1C(=O)c1cccs1)C(=O)O.
What is the InChIKey of (2S)-2-methyl-3-[methyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid?
The InChIKey is AWACYHDJXLIYRH-NSHDSACASA-N. The full InChI is InChI=1S/C17H17NO4S/c1-11(17(21)22)10-18(2)16(20)13-7-4-3-6-12(13)15(19)14-8-5-9-23-14/h3-9,11H,10H2,1-2H3,(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[methyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid?
(2S)-2-methyl-3-[methyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid has a molecular weight of 331.39 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[methyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 100641723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).