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

C11H19N5O4 — CID 80689723

IUPAC3-hydroxy-3-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
SMILESCn1cnc(CCNC(=O)NCC(C)(O)CC(=O)O)n1
InChIInChI=1S/C11H19N5O4/c1-11(20,5-9(17)18)6-13-10(19)12-4-3-8-14-7-16(2)15-8/h7,20H,3-6H2,1-2H3,(H,17,18)(H2,12,13,19)
InChIKeyONVYMNSNHGYWNZ-UHFFFAOYSA-N
MW285.30 g/mol
LogP-1.12
Rot. Bonds7

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

3-hydroxy-3-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 80689723) has the molecular formula C11H19N5O4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
PubChem CID80689723
Molecular FormulaC11H19N5O4
Molecular Weight285.30 g/mol
Exact Mass285.14
IUPAC Name3-hydroxy-3-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
SMILESCn1cnc(CCNC(=O)NCC(C)(O)CC(=O)O)n1
InChIInChI=1S/C11H19N5O4/c1-11(20,5-9(17)18)6-13-10(19)12-4-3-8-14-7-16(2)15-8/h7,20H,3-6H2,1-2H3,(H,17,18)(H2,12,13,19)
InChIKeyONVYMNSNHGYWNZ-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

4-[2-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 55202100
(2S)-3-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 55202102
3-Methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 63330400
3-Hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 63330437
4-[Methyl-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]butanoic acid
CID 63330531
4-Methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid
CID 63330570
4-[2-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]butanoic acid
CID 63330905
2-[1-[2-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]azetidin-3-yl]acetic acid
CID 64618677
2-[[2-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 65226711
2,2-Dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 65301649
2-acetamido-3-(1-methyl-1H-1,2,4-triazol-5-yl)propanoic acid
CID 65600699
2-{[(tert-butoxy)carbonyl]amino}-3-(1-methyl-1H-1,2,4-triazol-5-yl)propanoic acid
CID 65600909

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid (CID 80689723) is 3-hydroxy-3-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid is Cn1cnc(CCNC(=O)NCC(C)(O)CC(=O)O)n1.
What is the InChIKey of 3-hydroxy-3-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is ONVYMNSNHGYWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O4/c1-11(20,5-9(17)18)6-13-10(19)12-4-3-8-14-7-16(2)15-8/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-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
3-hydroxy-3-methyl-4-[2-(1-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-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 80689723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).