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

C11H19N5O3 — CID 79801536

IUPAC2-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)NCCc1nncn1C)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-4-11(2,9(17)18)14-10(19)12-6-5-8-15-13-7-16(8)3/h7H,4-6H2,1-3H3,(H,17,18)(H2,12,14,19)
InChIKeyVGWDQMRPLAGCSK-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.09
Rot. Bonds6

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

2-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 79801536) has the molecular formula C11H19N5O3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
PubChem CID79801536
Molecular FormulaC11H19N5O3
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC Name2-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)NCCc1nncn1C)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-4-11(2,9(17)18)14-10(19)12-6-5-8-15-13-7-16(8)3/h7H,4-6H2,1-3H3,(H,17,18)(H2,12,14,19)
InChIKeyVGWDQMRPLAGCSK-UHFFFAOYSA-N
XLogP-0.09
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 116655956
(2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 55202295
3-hydroxy-3-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 66002045
(2S)-3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 63330039
2-[[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 63330525
2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 107905239
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-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 63330527
N-tert-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide
CID 55202094
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid
CID 63330396
2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid
CID 82821195

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid (CID 79801536) is 2-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid is CCC(C)(NC(=O)NCCc1nncn1C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is VGWDQMRPLAGCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-4-11(2,9(17)18)14-10(19)12-6-5-8-15-13-7-16(8)3/h7H,4-6H2,1-3H3,(H,17,18)(H2,12,14,19).
What are the key properties of 2-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
2-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 269.30 g/mol, XLogP of -0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 79801536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).