2-[[(2S)-2-(2-oxo-1H-imidazol-3-yl)-3-thiophen-2-ylpropanoyl]amino]acetic acid

C12H13N3O4S — CID 101481765

IUPAC2-[[(2S)-2-(2-oxo-1H-imidazol-3-yl)-3-thiophen-2-ylpropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H](Cc1cccs1)n1cc[nH]c1=O
InChIInChI=1S/C12H13N3O4S/c16-10(17)7-14-11(18)9(6-8-2-1-5-20-8)15-4-3-13-12(15)19/h1-5,9H,6-7H2,(H,13,19)(H,14,18)(H,16,17)/t9-/m0/s1
InChIKeyYCTPWHHMBXGREL-VIFPVBQESA-N
MW295.32 g/mol
LogP0.22
Rot. Bonds6

About 2-[[(2S)-2-(2-oxo-1H-imidazol-3-yl)-3-thiophen-2-ylpropanoyl]amino]acetic acid

2-[[(2S)-2-(2-oxo-1H-imidazol-3-yl)-3-thiophen-2-ylpropanoyl]amino]acetic acid (PubChem CID 101481765) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[[(2S)-2-(2-oxo-1H-imidazol-3-yl)-3-thiophen-2-ylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-(2-oxo-1H-imidazol-3-yl)-3-thiophen-2-ylpropanoyl]amino]acetic acid
PubChem CID101481765
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name2-[[(2S)-2-(2-oxo-1H-imidazol-3-yl)-3-thiophen-2-ylpropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H](Cc1cccs1)n1cc[nH]c1=O
InChIInChI=1S/C12H13N3O4S/c16-10(17)7-14-11(18)9(6-8-2-1-5-20-8)15-4-3-13-12(15)19/h1-5,9H,6-7H2,(H,13,19)(H,14,18)(H,16,17)/t9-/m0/s1
InChIKeyYCTPWHHMBXGREL-VIFPVBQESA-N
XLogP0.22
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(2-oxo-1H-imidazol-3-yl)-3-thiophen-2-ylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-(2-oxo-1H-imidazol-3-yl)-3-thiophen-2-ylpropanoyl]amino]acetic acid (CID 101481765) is 2-[[(2S)-2-(2-oxo-1H-imidazol-3-yl)-3-thiophen-2-ylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-(2-oxo-1H-imidazol-3-yl)-3-thiophen-2-ylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-(2-oxo-1H-imidazol-3-yl)-3-thiophen-2-ylpropanoyl]amino]acetic acid is O=C(O)CNC(=O)[C@H](Cc1cccs1)n1cc[nH]c1=O.
What is the InChIKey of 2-[[(2S)-2-(2-oxo-1H-imidazol-3-yl)-3-thiophen-2-ylpropanoyl]amino]acetic acid?
The InChIKey is YCTPWHHMBXGREL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13N3O4S/c16-10(17)7-14-11(18)9(6-8-2-1-5-20-8)15-4-3-13-12(15)19/h1-5,9H,6-7H2,(H,13,19)(H,14,18)(H,16,17)/t9-/m0/s1.
What are the key properties of 2-[[(2S)-2-(2-oxo-1H-imidazol-3-yl)-3-thiophen-2-ylpropanoyl]amino]acetic acid?
2-[[(2S)-2-(2-oxo-1H-imidazol-3-yl)-3-thiophen-2-ylpropanoyl]amino]acetic acid has a molecular weight of 295.32 g/mol, XLogP of 0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(2-oxo-1H-imidazol-3-yl)-3-thiophen-2-ylpropanoyl]amino]acetic acid is sourced from PubChem (CID 101481765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).