2-[2-carboxyethyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid

C11H17N3O4S — CID 82309694

IUPAC2-[2-carboxyethyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
SMILESCC(C)c1nnc(N(CCC(=O)O)C(C)C(=O)O)s1
InChIInChI=1S/C11H17N3O4S/c1-6(2)9-12-13-11(19-9)14(5-4-8(15)16)7(3)10(17)18/h6-7H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyPDQBNCHFAMAYTE-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.42
Rot. Bonds7

About 2-[2-carboxyethyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid

2-[2-carboxyethyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid (PubChem CID 82309694) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[2-carboxyethyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[2-carboxyethyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
PubChem CID82309694
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name2-[2-carboxyethyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
SMILESCC(C)c1nnc(N(CCC(=O)O)C(C)C(=O)O)s1
InChIInChI=1S/C11H17N3O4S/c1-6(2)9-12-13-11(19-9)14(5-4-8(15)16)7(3)10(17)18/h6-7H,4-5H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyPDQBNCHFAMAYTE-UHFFFAOYSA-N
XLogP1.42
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-methylphenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 95507529
3-[(2-fluorophenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82309755
3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
CID 23006956
2-[N-(2-carboxyethyl)-2-ethylanilino]propanoic acid
CID 82317140
2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
CID 23006954
2-[2-carboxyethyl-[6-(dimethylamino)-3-pyridinyl]amino]propanoic acid
CID 82309686
3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid
CID 60829716
2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid
CID 82317163
2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid
CID 82317155
2-[2-carboxyethyl(propyl)amino]propanoic acid
CID 82328060
3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
CID 68647617
2-[2-carboxyethyl(2-oxopropyl)amino]propanoic acid
CID 82329086

Frequently Asked Questions

What is the IUPAC name of 2-[2-carboxyethyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The IUPAC name of 2-[2-carboxyethyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid (CID 82309694) is 2-[2-carboxyethyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 2-[2-carboxyethyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 2-[2-carboxyethyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid is CC(C)c1nnc(N(CCC(=O)O)C(C)C(=O)O)s1.
What is the InChIKey of 2-[2-carboxyethyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The InChIKey is PDQBNCHFAMAYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-6(2)9-12-13-11(19-9)14(5-4-8(15)16)7(3)10(17)18/h6-7H,4-5H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-carboxyethyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
2-[2-carboxyethyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carboxyethyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 82309694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).