3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-propan-2-ylamino]-2-methylpropanoic acid

C11H19N3O3S — CID 82310017

IUPAC3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-propan-2-ylamino]-2-methylpropanoic acid
SMILESCOCc1nnc(N(CC(C)C(=O)O)C(C)C)s1
InChIInChI=1S/C11H19N3O3S/c1-7(2)14(5-8(3)10(15)16)11-13-12-9(18-11)6-17-4/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeySIYJAHAVZAFLPW-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.62
Rot. Bonds7

About 3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-propan-2-ylamino]-2-methylpropanoic acid

3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-propan-2-ylamino]-2-methylpropanoic acid (PubChem CID 82310017) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-propan-2-ylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-propan-2-ylamino]-2-methylpropanoic acid
PubChem CID82310017
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-propan-2-ylamino]-2-methylpropanoic acid
SMILESCOCc1nnc(N(CC(C)C(=O)O)C(C)C)s1
InChIInChI=1S/C11H19N3O3S/c1-7(2)14(5-8(3)10(15)16)11-13-12-9(18-11)6-17-4/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeySIYJAHAVZAFLPW-UHFFFAOYSA-N
XLogP1.62
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[carboxymethyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanoic acid
CID 82309649
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoic acid
CID 82310164
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-pentylamino]-2-methylpropanoic acid
CID 82309917
[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylformic acid
CID 54192745
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-ynylamino]-2-methylpropanoic acid
CID 82310549
3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid
CID 82309905
2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid
CID 82310044
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 734582
(2S)-3-[benzyl-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoic acid
CID 97324026
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methylpentanamide
CID 2932790
(2R)-2-chloro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 92660576
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-methylpropanoic acid
CID 82310280

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-propan-2-ylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-propan-2-ylamino]-2-methylpropanoic acid (CID 82310017) is 3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-propan-2-ylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-propan-2-ylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-propan-2-ylamino]-2-methylpropanoic acid is COCc1nnc(N(CC(C)C(=O)O)C(C)C)s1.
What is the InChIKey of 3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-propan-2-ylamino]-2-methylpropanoic acid?
The InChIKey is SIYJAHAVZAFLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-7(2)14(5-8(3)10(15)16)11-13-12-9(18-11)6-17-4/h7-8H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-propan-2-ylamino]-2-methylpropanoic acid?
3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-propan-2-ylamino]-2-methylpropanoic acid has a molecular weight of 273.36 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-propan-2-ylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82310017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).