(2S)-3-(4-hydroxyphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propanoic acid

C12H11N3O4S — CID 61152385

IUPAC(2S)-3-(4-hydroxyphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cnsn1
InChIInChI=1S/C12H11N3O4S/c16-8-3-1-7(2-4-8)5-9(12(18)19)14-11(17)10-6-13-20-15-10/h1-4,6,9,16H,5H2,(H,14,17)(H,18,19)/t9-/m0/s1
InChIKeyGQDVELMXVHERRZ-VIFPVBQESA-N
MW293.30 g/mol
LogP0.67
Rot. Bonds5

About (2S)-3-(4-hydroxyphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propanoic acid (PubChem CID 61152385) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propanoic acid
PubChem CID61152385
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cnsn1
InChIInChI=1S/C12H11N3O4S/c16-8-3-1-7(2-4-8)5-9(12(18)19)14-11(17)10-6-13-20-15-10/h1-4,6,9,16H,5H2,(H,14,17)(H,18,19)/t9-/m0/s1
InChIKeyGQDVELMXVHERRZ-VIFPVBQESA-N
XLogP0.67
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-2-(1,2,5-thiadiazole-3-carbonylamino)pentanedioic acid
CID 61153025
2-(2,1,3-benzothiadiazole-5-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 167779564
3-(4-hydroxyphenyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
CID 43209778
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59127039
(2R)-3-(4-hydroxyphenyl)-2-(pyridazine-4-carbonylamino)propanoic acid
CID 104904446
(2S)-2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54193828
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 174670536

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propanoic acid (CID 61152385) is (2S)-3-(4-hydroxyphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propanoic acid is O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cnsn1.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propanoic acid?
The InChIKey is GQDVELMXVHERRZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11N3O4S/c16-8-3-1-7(2-4-8)5-9(12(18)19)14-11(17)10-6-13-20-15-10/h1-4,6,9,16H,5H2,(H,14,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propanoic acid has a molecular weight of 293.30 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propanoic acid is sourced from PubChem (CID 61152385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).