3,3-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]butanoic acid

C12H20N4O3 — CID 116537348

IUPAC3,3-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]butanoic acid
SMILESCn1cnc(CCNC(=O)C(C(=O)O)C(C)(C)C)n1
InChIInChI=1S/C12H20N4O3/c1-12(2,3)9(11(18)19)10(17)13-6-5-8-14-7-16(4)15-8/h7,9H,5-6H2,1-4H3,(H,13,17)(H,18,19)
InChIKeyYMKXKCLVEQEJFL-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.22
Rot. Bonds5

About 3,3-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]butanoic acid

3,3-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]butanoic acid (PubChem CID 116537348) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3,3-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]butanoic acid
PubChem CID116537348
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name3,3-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]butanoic acid
SMILESCn1cnc(CCNC(=O)C(C(=O)O)C(C)(C)C)n1
InChIInChI=1S/C12H20N4O3/c1-12(2,3)9(11(18)19)10(17)13-6-5-8-14-7-16(4)15-8/h7,9H,5-6H2,1-4H3,(H,13,17)(H,18,19)
InChIKeyYMKXKCLVEQEJFL-UHFFFAOYSA-N
XLogP0.22
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682364
3-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]butanoic acid
CID 103258027
2-methyl-3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682981
3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682330
2-[(2-methylpropan-2-yl)oxy]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 112605558
3-amino-3-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 80682439
(2R)-2-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pentanamide
CID 103797782
2-[ethyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 80689332
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide
CID 80686448
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide
CID 80682025
2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104570161
3-amino-2-methoxy-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 106113202

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]butanoic acid (CID 116537348) is 3,3-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]butanoic acid is Cn1cnc(CCNC(=O)C(C(=O)O)C(C)(C)C)n1.
What is the InChIKey of 3,3-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]butanoic acid?
The InChIKey is YMKXKCLVEQEJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-12(2,3)9(11(18)19)10(17)13-6-5-8-14-7-16(4)15-8/h7,9H,5-6H2,1-4H3,(H,13,17)(H,18,19).
What are the key properties of 3,3-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]butanoic acid?
3,3-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]butanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]butanoic acid is sourced from PubChem (CID 116537348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).