(2R)-2-(1,3-thiazol-5-ylmethylcarbamoylamino)propanoic acid

C8H11N3O3S — CID 104874293

IUPAC(2R)-2-(1,3-thiazol-5-ylmethylcarbamoylamino)propanoic acid
SMILESC[C@@H](NC(=O)NCc1cncs1)C(=O)O
InChIInChI=1S/C8H11N3O3S/c1-5(7(12)13)11-8(14)10-3-6-2-9-4-15-6/h2,4-5H,3H2,1H3,(H,12,13)(H2,10,11,14)/t5-/m1/s1
InChIKeyQBBWCDRWVWFJBY-RXMQYKEDSA-N
MW229.26 g/mol
LogP0.42
Rot. Bonds4

About (2R)-2-(1,3-thiazol-5-ylmethylcarbamoylamino)propanoic acid

(2R)-2-(1,3-thiazol-5-ylmethylcarbamoylamino)propanoic acid (PubChem CID 104874293) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is (2R)-2-(1,3-thiazol-5-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,3-thiazol-5-ylmethylcarbamoylamino)propanoic acid
PubChem CID104874293
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name(2R)-2-(1,3-thiazol-5-ylmethylcarbamoylamino)propanoic acid
SMILESC[C@@H](NC(=O)NCc1cncs1)C(=O)O
InChIInChI=1S/C8H11N3O3S/c1-5(7(12)13)11-8(14)10-3-6-2-9-4-15-6/h2,4-5H,3H2,1H3,(H,12,13)(H2,10,11,14)/t5-/m1/s1
InChIKeyQBBWCDRWVWFJBY-RXMQYKEDSA-N
XLogP0.42
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl N-(1,3-thiazol-5-ylmethyl)carbamate
CID 116658029
2-hydroxy-N-(1,3-thiazol-5-ylmethyl)acetamide
CID 130927920
2-propan-2-yloxy-N-(1,3-thiazol-5-ylmethyl)acetamide
CID 104579074
2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid
CID 112643655
(2S)-2-(1,3-thiazol-5-ylmethylamino)propan-1-ol
CID 94578466
(2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid
CID 5423731
2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid
CID 112641429
1-(4-acetylphenyl)-3-(1,3-thiazol-5-ylmethyl)urea
CID 104580537
2-(furan-2-ylmethylcarbamoylamino)propanoic acid
CID 4273789
(2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid
CID 11966085
1-cyclohexyl-3-(1,3-thiazol-5-ylmethyl)urea
CID 104588445
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
CID 62119252

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-thiazol-5-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of (2R)-2-(1,3-thiazol-5-ylmethylcarbamoylamino)propanoic acid (CID 104874293) is (2R)-2-(1,3-thiazol-5-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2R)-2-(1,3-thiazol-5-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for (2R)-2-(1,3-thiazol-5-ylmethylcarbamoylamino)propanoic acid is C[C@@H](NC(=O)NCc1cncs1)C(=O)O.
What is the InChIKey of (2R)-2-(1,3-thiazol-5-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is QBBWCDRWVWFJBY-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-5(7(12)13)11-8(14)10-3-6-2-9-4-15-6/h2,4-5H,3H2,1H3,(H,12,13)(H2,10,11,14)/t5-/m1/s1.
What are the key properties of (2R)-2-(1,3-thiazol-5-ylmethylcarbamoylamino)propanoic acid?
(2R)-2-(1,3-thiazol-5-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 229.26 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-thiazol-5-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 104874293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).