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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 39236389
2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 57167888
2-[[2-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]acetyl]amino]acetic acid
CID 79488505
2-(2-thiophen-2-ylethylamino)acetic acid
CID 28888414
2,3-dimethyl-4-thiophen-2-ylbutanoic acid
CID 81007832
2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid
CID 114897313
3-[[2-(phosphonomethyl)-3-thiophen-2-ylpropanoyl]amino]propanoic acid
CID 70067523
2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 23321929
(2S)-2-(thiophen-2-ylmethylamino)pentanedioic acid
CID 10633991
2-(thiophen-2-ylmethylamino)pentanedioic acid
CID 4120536
3-(1-thiophen-2-ylpropan-2-ylamino)propanoic acid
CID 63291768
4,4,4-trifluoro-3-(thiophen-2-ylmethyl)butanoic acid
CID 82534868

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).