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

C12H20N4O3S — CID 80539196

IUPAC2-methyl-4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
SMILESCC(CCNC(=O)CSc1nncn1C(C)C)C(=O)O
InChIInChI=1S/C12H20N4O3S/c1-8(2)16-7-14-15-12(16)20-6-10(17)13-5-4-9(3)11(18)19/h7-9H,4-6H2,1-3H3,(H,13,17)(H,18,19)
InChIKeyWPFVJCRUIFPPCK-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.18
Rot. Bonds8

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

2-methyl-4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid (PubChem CID 80539196) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-methyl-4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
PubChem CID80539196
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name2-methyl-4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
SMILESCC(CCNC(=O)CSc1nncn1C(C)C)C(=O)O
InChIInChI=1S/C12H20N4O3S/c1-8(2)16-7-14-15-12(16)20-6-10(17)13-5-4-9(3)11(18)19/h7-9H,4-6H2,1-3H3,(H,13,17)(H,18,19)
InChIKeyWPFVJCRUIFPPCK-UHFFFAOYSA-N
XLogP1.18
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methyl-4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid with MolForge

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Related Compounds

N-(3,3-diphenylpropyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352411
N-[(2S)-2-hydroxypropyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 83029926
N-(2-hydroxy-3-methylbutyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 115744429
N-(2,3-dihydroxypropyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 66176836
N-(3-cyclopentylpropyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 134050125
N'-acetyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7675458
(2S)-3,3-dimethyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 61144774
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40969765
(2S)-3-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
CID 61172904
N-(methylcarbamoyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352435
1-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 43351288
N-[(4-hydroxycyclohexyl)methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 106122794

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
The IUPAC name of 2-methyl-4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid (CID 80539196) is 2-methyl-4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid is CC(CCNC(=O)CSc1nncn1C(C)C)C(=O)O.
What is the InChIKey of 2-methyl-4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
The InChIKey is WPFVJCRUIFPPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-8(2)16-7-14-15-12(16)20-6-10(17)13-5-4-9(3)11(18)19/h7-9H,4-6H2,1-3H3,(H,13,17)(H,18,19).
What are the key properties of 2-methyl-4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
2-methyl-4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 80539196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).