(2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid

C11H15N3O5S — CID 107839059

IUPAC(2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)NCc1nccs1)C(=O)O
InChIInChI=1S/C11H15N3O5S/c15-9(16)3-1-2-7(10(17)18)14-11(19)13-6-8-12-4-5-20-8/h4-5,7H,1-3,6H2,(H,15,16)(H,17,18)(H2,13,14,19)/t7-/m1/s1
InChIKeyCMUOGKQJINAUHC-SSDOTTSWSA-N
MW301.32 g/mol
LogP0.65
Rot. Bonds8

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

(2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid (PubChem CID 107839059) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is (2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid
PubChem CID107839059
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name(2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)NCc1nccs1)C(=O)O
InChIInChI=1S/C11H15N3O5S/c15-9(16)3-1-2-7(10(17)18)14-11(19)13-6-8-12-4-5-20-8/h4-5,7H,1-3,6H2,(H,15,16)(H,17,18)(H2,13,14,19)/t7-/m1/s1
InChIKeyCMUOGKQJINAUHC-SSDOTTSWSA-N
XLogP0.65
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanoic acid
CID 82848501
(2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid
CID 107839056
(2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid
CID 107840195
(2S)-3-methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)butanoic acid
CID 54963020
5-methoxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
CID 81082251
(2S)-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
CID 107566965
(2R)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]hexanedioic acid
CID 106374611
(2S)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 63240719
1-methyl-3-(1,3-thiazol-2-ylmethyl)urea
CID 23548411
2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid
CID 55175256
5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid
CID 114128702
3-[2-(1,3-thiazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 107274047

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid?
The IUPAC name of (2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid (CID 107839059) is (2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid.
What is the SMILES notation for (2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid?
The canonical SMILES for (2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid is O=C(O)CCC[C@@H](NC(=O)NCc1nccs1)C(=O)O.
What is the InChIKey of (2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid?
The InChIKey is CMUOGKQJINAUHC-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H15N3O5S/c15-9(16)3-1-2-7(10(17)18)14-11(19)13-6-8-12-4-5-20-8/h4-5,7H,1-3,6H2,(H,15,16)(H,17,18)(H2,13,14,19)/t7-/m1/s1.
What are the key properties of (2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid?
(2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid has a molecular weight of 301.32 g/mol, XLogP of 0.65, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid is sourced from PubChem (CID 107839059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).