(3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid

C10H13NO3S — CID 78947504

IUPAC(3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1ccc(C)s1
InChIInChI=1S/C10H13NO3S/c1-6-3-4-9(15-6)8(5-10(13)14)11-7(2)12/h3-4,8H,5H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyIDMWBQKJUZUNGE-QMMMGPOBSA-N
MW227.28 g/mol
LogP1.71
Rot. Bonds4

About (3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid

(3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid (PubChem CID 78947504) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is (3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid
PubChem CID78947504
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name(3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1ccc(C)s1
InChIInChI=1S/C10H13NO3S/c1-6-3-4-9(15-6)8(5-10(13)14)11-7(2)12/h3-4,8H,5H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyIDMWBQKJUZUNGE-QMMMGPOBSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid
CID 78961811
(3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103667688
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
3-[1-(5-methylthiophen-2-yl)ethylamino]-3-thiophen-2-ylpropanoic acid
CID 43727716
3-(5-methylthiophen-2-yl)hexanoic acid
CID 83957673
2,2-bis(5-methylthiophen-2-yl)acetic acid
CID 6611979
3-acetamido-3-(4-phenylphenyl)propanoic acid
CID 63649905
3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815942
(3S)-3-acetamido-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
CID 104862990
3-(5-methylthiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid
CID 64527165
(3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid
CID 78947603
3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid
CID 64527523

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid?
The IUPAC name of (3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid (CID 78947504) is (3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid.
What is the SMILES notation for (3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid?
The canonical SMILES for (3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid is CC(=O)N[C@@H](CC(=O)O)c1ccc(C)s1.
What is the InChIKey of (3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid?
The InChIKey is IDMWBQKJUZUNGE-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-6-3-4-9(15-6)8(5-10(13)14)11-7(2)12/h3-4,8H,5H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid?
(3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid is sourced from PubChem (CID 78947504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).