(2S)-2-[[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]hexanoic acid

C13H20N2O4S — CID 120614019

IUPAC(2S)-2-[[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cn1c(C)c(C)sc1=O)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-4-5-6-10(12(17)18)14-11(16)7-15-8(2)9(3)20-13(15)19/h10H,4-7H2,1-3H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyPOKKFYVJERVDRS-JTQLQIEISA-N
MW300.38 g/mol
LogP1.29
Rot. Bonds7

About (2S)-2-[[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]hexanoic acid

(2S)-2-[[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]hexanoic acid (PubChem CID 120614019) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2S)-2-[[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]hexanoic acid
PubChem CID120614019
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name(2S)-2-[[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cn1c(C)c(C)sc1=O)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-4-5-6-10(12(17)18)14-11(16)7-15-8(2)9(3)20-13(15)19/h10H,4-7H2,1-3H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyPOKKFYVJERVDRS-JTQLQIEISA-N
XLogP1.29
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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(2R)-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]hexanedioic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]hexanoic acid (CID 120614019) is (2S)-2-[[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)Cn1c(C)c(C)sc1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]hexanoic acid?
The InChIKey is POKKFYVJERVDRS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-4-5-6-10(12(17)18)14-11(16)7-15-8(2)9(3)20-13(15)19/h10H,4-7H2,1-3H3,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]hexanoic acid?
(2S)-2-[[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]hexanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 120614019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).