3-[propan-2-yl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid

C13H22N4O3S — CID 60830906

IUPAC3-[propan-2-yl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CSc1nncn1C(C)C
InChIInChI=1S/C13H22N4O3S/c1-9(2)16(6-5-12(19)20)11(18)7-21-13-15-14-8-17(13)10(3)4/h8-10H,5-7H2,1-4H3,(H,19,20)
InChIKeyYSMKPYQKCJWBEN-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.66
Rot. Bonds8

About 3-[propan-2-yl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid

3-[propan-2-yl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid (PubChem CID 60830906) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-[propan-2-yl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
PubChem CID60830906
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name3-[propan-2-yl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CSc1nncn1C(C)C
InChIInChI=1S/C13H22N4O3S/c1-9(2)16(6-5-12(19)20)11(18)7-21-13-15-14-8-17(13)10(3)4/h8-10H,5-7H2,1-4H3,(H,19,20)
InChIKeyYSMKPYQKCJWBEN-UHFFFAOYSA-N
XLogP1.66
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid (CID 60830906) is 3-[propan-2-yl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)CSc1nncn1C(C)C.
What is the InChIKey of 3-[propan-2-yl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid?
The InChIKey is YSMKPYQKCJWBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-9(2)16(6-5-12(19)20)11(18)7-21-13-15-14-8-17(13)10(3)4/h8-10H,5-7H2,1-4H3,(H,19,20).
What are the key properties of 3-[propan-2-yl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid?
3-[propan-2-yl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 60830906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).