(2S)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid

C9H13N3O4S — CID 63240719

IUPAC(2S)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
SMILESO=C(NCCc1nccs1)N[C@@H](CO)C(=O)O
InChIInChI=1S/C9H13N3O4S/c13-5-6(8(14)15)12-9(16)11-2-1-7-10-3-4-17-7/h3-4,6,13H,1-2,5H2,(H,14,15)(H2,11,12,16)/t6-/m0/s1
InChIKeyDGRXZOMQQQGBFK-LURJTMIESA-N
MW259.29 g/mol
LogP-0.57
Rot. Bonds6

About (2S)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid

(2S)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 63240719) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
PubChem CID63240719
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name(2S)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
SMILESO=C(NCCc1nccs1)N[C@@H](CO)C(=O)O
InChIInChI=1S/C9H13N3O4S/c13-5-6(8(14)15)12-9(16)11-2-1-7-10-3-4-17-7/h3-4,6,13H,1-2,5H2,(H,14,15)(H2,11,12,16)/t6-/m0/s1
InChIKeyDGRXZOMQQQGBFK-LURJTMIESA-N
XLogP-0.57
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
CID 107566965
5-methoxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
CID 81082251
(2R)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]propanoic acid
CID 114131864
1-benzyl-3-[2-(1,3-thiazol-2-yl)ethyl]urea
CID 49470436
1-[2-(1,3-thiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 49470389
(2S)-3-hydroxy-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 103009431
(2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid
CID 107839059
(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 61381103
1-cyclobutyl-3-[2-(1,3-thiazol-2-yl)ethyl]urea
CID 115618022
2-methyl-3-(methylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide;dihydrochloride
CID 119860322
(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 106040638
1-[[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311421

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid (CID 63240719) is (2S)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid is O=C(NCCc1nccs1)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is DGRXZOMQQQGBFK-LURJTMIESA-N. The full InChI is InChI=1S/C9H13N3O4S/c13-5-6(8(14)15)12-9(16)11-2-1-7-10-3-4-17-7/h3-4,6,13H,1-2,5H2,(H,14,15)(H2,11,12,16)/t6-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid?
(2S)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 259.29 g/mol, XLogP of -0.57, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 63240719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).