2-(propan-2-ylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid

C9H15N3O2S2 — CID 63033978

IUPAC2-(propan-2-ylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid
SMILESCC(C)NC(CCSc1nncs1)C(=O)O
InChIInChI=1S/C9H15N3O2S2/c1-6(2)11-7(8(13)14)3-4-15-9-12-10-5-16-9/h5-7,11H,3-4H2,1-2H3,(H,13,14)
InChIKeyLPPWIEMYNLQMPW-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.47
Rot. Bonds7

About 2-(propan-2-ylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid

2-(propan-2-ylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid (PubChem CID 63033978) has the molecular formula C9H15N3O2S2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-(propan-2-ylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(propan-2-ylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid
PubChem CID63033978
Molecular FormulaC9H15N3O2S2
Molecular Weight261.37 g/mol
Exact Mass261.06
IUPAC Name2-(propan-2-ylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid
SMILESCC(C)NC(CCSc1nncs1)C(=O)O
InChIInChI=1S/C9H15N3O2S2/c1-6(2)11-7(8(13)14)3-4-15-9-12-10-5-16-9/h5-7,11H,3-4H2,1-2H3,(H,13,14)
InChIKeyLPPWIEMYNLQMPW-UHFFFAOYSA-N
XLogP1.47
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
The IUPAC name of 2-(propan-2-ylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid (CID 63033978) is 2-(propan-2-ylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(propan-2-ylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
The canonical SMILES for 2-(propan-2-ylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid is CC(C)NC(CCSc1nncs1)C(=O)O.
What is the InChIKey of 2-(propan-2-ylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
The InChIKey is LPPWIEMYNLQMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S2/c1-6(2)11-7(8(13)14)3-4-15-9-12-10-5-16-9/h5-7,11H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-(propan-2-ylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
2-(propan-2-ylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid has a molecular weight of 261.37 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid is sourced from PubChem (CID 63033978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).