3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid

C10H17N5O3 — CID 64526101

IUPAC3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(C)C(NC(=O)NCCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C10H17N5O3/c1-6(2)8(9(16)17)14-10(18)11-4-3-7-12-5-13-15-7/h5-6,8H,3-4H2,1-2H3,(H,16,17)(H2,11,14,18)(H,12,13,15)
InChIKeyMWUPEVFVDAQQQP-UHFFFAOYSA-N
MW255.28 g/mol
LogP-0.24
Rot. Bonds6

About 3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid

3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 64526101) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
PubChem CID64526101
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(C)C(NC(=O)NCCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C10H17N5O3/c1-6(2)8(9(16)17)14-10(18)11-4-3-7-12-5-13-15-7/h5-6,8H,3-4H2,1-2H3,(H,16,17)(H2,11,14,18)(H,12,13,15)
InChIKeyMWUPEVFVDAQQQP-UHFFFAOYSA-N
XLogP-0.24
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64523717
3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64530002
3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
CID 64529603
(2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid
CID 64530796
2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 104686734
(2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64525694
3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283360
(2S)-3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283416
(2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
CID 80756005
2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid
CID 64530195
(2S)-3-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 106404555
3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine
CID 64547951

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid (CID 64526101) is 3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid is CC(C)C(NC(=O)NCCc1ncn[nH]1)C(=O)O.
What is the InChIKey of 3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is MWUPEVFVDAQQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-6(2)8(9(16)17)14-10(18)11-4-3-7-12-5-13-15-7/h5-6,8H,3-4H2,1-2H3,(H,16,17)(H2,11,14,18)(H,12,13,15).
What are the key properties of 3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 255.28 g/mol, XLogP of -0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 64526101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).