3-hydroxy-3-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid

C11H19N5O4 — CID 66002045

IUPAC3-hydroxy-3-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
SMILESCn1cnnc1CCNC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C11H19N5O4/c1-11(20,5-9(17)18)6-13-10(19)12-4-3-8-15-14-7-16(8)2/h7,20H,3-6H2,1-2H3,(H,17,18)(H2,12,13,19)
InChIKeyIYFUGHWNSIQIPP-UHFFFAOYSA-N
MW285.30 g/mol
LogP-1.12
Rot. Bonds7

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

3-hydroxy-3-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 66002045) has the molecular formula C11H19N5O4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
PubChem CID66002045
Molecular FormulaC11H19N5O4
Molecular Weight285.30 g/mol
Exact Mass285.14
IUPAC Name3-hydroxy-3-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
SMILESCn1cnnc1CCNC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C11H19N5O4/c1-11(20,5-9(17)18)6-13-10(19)12-4-3-8-15-14-7-16(8)2/h7,20H,3-6H2,1-2H3,(H,17,18)(H2,12,13,19)
InChIKeyIYFUGHWNSIQIPP-UHFFFAOYSA-N
XLogP-1.12
TPSA129.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-hydroxy-3-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 80689723
2-[[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 63330525
1-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 116655956
2-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 79801536
3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid
CID 66002791
(2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 55202295
3-hydroxy-3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid
CID 66001214
2-methoxy-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 106110175
2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63330181
2-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
CID 63332560
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 63330527
(2S)-3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 63330039

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid (CID 66002045) is 3-hydroxy-3-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid is Cn1cnnc1CCNC(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is IYFUGHWNSIQIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O4/c1-11(20,5-9(17)18)6-13-10(19)12-4-3-8-15-14-7-16(8)2/h7,20H,3-6H2,1-2H3,(H,17,18)(H2,12,13,19).
What are the key properties of 3-hydroxy-3-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
3-hydroxy-3-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 285.30 g/mol, XLogP of -1.12, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 66002045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).