2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid

C12H22N4O3S — CID 62883302

IUPAC2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CSc1n[nH]c(=O)n1C(C)C)C(=O)O
InChIInChI=1S/C12H22N4O3S/c1-5-6-13-12(4,9(17)18)7-20-11-15-14-10(19)16(11)8(2)3/h8,13H,5-7H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyTZUZJDSZXXROQZ-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.09
Rot. Bonds8

About 2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid

2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid (PubChem CID 62883302) has the molecular formula C12H22N4O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
PubChem CID62883302
Molecular FormulaC12H22N4O3S
Molecular Weight302.40 g/mol
Exact Mass302.14
IUPAC Name2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CSc1n[nH]c(=O)n1C(C)C)C(=O)O
InChIInChI=1S/C12H22N4O3S/c1-5-6-13-12(4,9(17)18)7-20-11-15-14-10(19)16(11)8(2)3/h8,13H,5-7H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyTZUZJDSZXXROQZ-UHFFFAOYSA-N
XLogP1.09
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid?
The IUPAC name of 2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid (CID 62883302) is 2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid is CCCNC(C)(CSc1n[nH]c(=O)n1C(C)C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid?
The InChIKey is TZUZJDSZXXROQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3S/c1-5-6-13-12(4,9(17)18)7-20-11-15-14-10(19)16(11)8(2)3/h8,13H,5-7H2,1-4H3,(H,14,19)(H,17,18).
What are the key properties of 2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid?
2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid has a molecular weight of 302.40 g/mol, XLogP of 1.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid is sourced from PubChem (CID 62883302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).