(2S)-2-ethyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid

C9H13N3O3S — CID 750504

IUPAC(2S)-2-ethyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid
SMILESCC[C@@H](CCC(=O)Nc1nncs1)C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-2-6(8(14)15)3-4-7(13)11-9-12-10-5-16-9/h5-6H,2-4H2,1H3,(H,14,15)(H,11,12,13)/t6-/m0/s1
InChIKeyWJDFPAGLIZMSJU-LURJTMIESA-N
MW243.29 g/mol
LogP1.37
Rot. Bonds6

About (2S)-2-ethyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid

(2S)-2-ethyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid (PubChem CID 750504) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is (2S)-2-ethyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-ethyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid
PubChem CID750504
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name(2S)-2-ethyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid
SMILESCC[C@@H](CCC(=O)Nc1nncs1)C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-2-6(8(14)15)3-4-7(13)11-9-12-10-5-16-9/h5-6H,2-4H2,1H3,(H,14,15)(H,11,12,13)/t6-/m0/s1
InChIKeyWJDFPAGLIZMSJU-LURJTMIESA-N
XLogP1.37
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-(1,3,4-thiadiazol-2-yl)pentanamide
CID 44791054
2-methyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoate
CID 3580525
2-methyl-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 80540120
(2R)-2-ethyl-5-oxo-5-(pyridin-2-ylamino)pentanoic acid
CID 946111
2-(diethylamino)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 47123067
(2S)-2-amino-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 79025534
(2R)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
CID 78972625
(3S)-3-methyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoate
CID 6924971
(2S)-2-amino-3-methyl-N-(1,3,4-thiadiazol-2-yl)pentanamide
CID 61174043
2-methoxy-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 19183970
3-methyl-2-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]butanoic acid
CID 65217758
2-(1,3,4-thiadiazol-2-ylcarbamoylamino)pentanedioic acid
CID 61193061

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid?
The IUPAC name of (2S)-2-ethyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid (CID 750504) is (2S)-2-ethyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-ethyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid?
The canonical SMILES for (2S)-2-ethyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid is CC[C@@H](CCC(=O)Nc1nncs1)C(=O)O.
What is the InChIKey of (2S)-2-ethyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid?
The InChIKey is WJDFPAGLIZMSJU-LURJTMIESA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-2-6(8(14)15)3-4-7(13)11-9-12-10-5-16-9/h5-6H,2-4H2,1H3,(H,14,15)(H,11,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-ethyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid?
(2S)-2-ethyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid has a molecular weight of 243.29 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid is sourced from PubChem (CID 750504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).