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

C13H20N4O3S — CID 60831599

IUPAC3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CSc1nncn1C1CC1
InChIInChI=1S/C13H20N4O3S/c1-9(2)16(6-5-12(19)20)11(18)7-21-13-15-14-8-17(13)10-3-4-10/h8-10H,3-7H2,1-2H3,(H,19,20)
InChIKeyPGVFWZBDKYXQRK-UHFFFAOYSA-N
MW312.40 g/mol
LogP1.42
Rot. Bonds8

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

3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-propan-2-ylamino]propanoic acid (PubChem CID 60831599) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-propan-2-ylamino]propanoic acid
PubChem CID60831599
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CSc1nncn1C1CC1
InChIInChI=1S/C13H20N4O3S/c1-9(2)16(6-5-12(19)20)11(18)7-21-13-15-14-8-17(13)10-3-4-10/h8-10H,3-7H2,1-2H3,(H,19,20)
InChIKeyPGVFWZBDKYXQRK-UHFFFAOYSA-N
XLogP1.42
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-propan-2-ylamino]propanoic acid (CID 60831599) is 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)CSc1nncn1C1CC1.
What is the InChIKey of 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-propan-2-ylamino]propanoic acid?
The InChIKey is PGVFWZBDKYXQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-9(2)16(6-5-12(19)20)11(18)7-21-13-15-14-8-17(13)10-3-4-10/h8-10H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-propan-2-ylamino]propanoic acid?
3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-propan-2-ylamino]propanoic acid has a molecular weight of 312.40 g/mol, XLogP of 1.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60831599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).