2-[cyclopropylmethyl-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid

C13H20N4O2S — CID 122061372

IUPAC2-[cyclopropylmethyl-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid
SMILESCc1nnc(NC2CC(N(CC(=O)O)CC3CC3)C2)s1
InChIInChI=1S/C13H20N4O2S/c1-8-15-16-13(20-8)14-10-4-11(5-10)17(7-12(18)19)6-9-2-3-9/h9-11H,2-7H2,1H3,(H,14,16)(H,18,19)
InChIKeyXREZJSCEVCZJLZ-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.59
Rot. Bonds7

About 2-[cyclopropylmethyl-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid (PubChem CID 122061372) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid
PubChem CID122061372
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name2-[cyclopropylmethyl-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid
SMILESCc1nnc(NC2CC(N(CC(=O)O)CC3CC3)C2)s1
InChIInChI=1S/C13H20N4O2S/c1-8-15-16-13(20-8)14-10-4-11(5-10)17(7-12(18)19)6-9-2-3-9/h9-11H,2-7H2,1H3,(H,14,16)(H,18,19)
InChIKeyXREZJSCEVCZJLZ-UHFFFAOYSA-N
XLogP1.59
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid (CID 122061372) is 2-[cyclopropylmethyl-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid is Cc1nnc(NC2CC(N(CC(=O)O)CC3CC3)C2)s1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid?
The InChIKey is XREZJSCEVCZJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-8-15-16-13(20-8)14-10-4-11(5-10)17(7-12(18)19)6-9-2-3-9/h9-11H,2-7H2,1H3,(H,14,16)(H,18,19).
What are the key properties of 2-[cyclopropylmethyl-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid has a molecular weight of 296.40 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122061372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).