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

C10H17N5O4 — CID 114168133

IUPAC3-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
SMILESCOC(CNC(=O)NC(C)c1ncn[nH]1)CC(=O)O
InChIInChI=1S/C10H17N5O4/c1-6(9-12-5-13-15-9)14-10(18)11-4-7(19-2)3-8(16)17/h5-7H,3-4H2,1-2H3,(H,16,17)(H2,11,14,18)(H,12,13,15)
InChIKeyKBYANDMWZXRESG-UHFFFAOYSA-N
MW271.28 g/mol
LogP-0.35
Rot. Bonds7

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

3-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 114168133) has the molecular formula C10H17N5O4 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
PubChem CID114168133
Molecular FormulaC10H17N5O4
Molecular Weight271.28 g/mol
Exact Mass271.13
IUPAC Name3-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
SMILESCOC(CNC(=O)NC(C)c1ncn[nH]1)CC(=O)O
InChIInChI=1S/C10H17N5O4/c1-6(9-12-5-13-15-9)14-10(18)11-4-7(19-2)3-8(16)17/h5-7H,3-4H2,1-2H3,(H,16,17)(H2,11,14,18)(H,12,13,15)
InChIKeyKBYANDMWZXRESG-UHFFFAOYSA-N
XLogP-0.35
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 106215570
2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid
CID 106283363
3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283266
1-propyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103950239
2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283453
1-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 106283274
3-methoxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
CID 103158242
2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283197
1-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 106283407
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
3-(1H-1,2,4-triazol-5-yl)butanoic acid
CID 83389337

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid (CID 114168133) is 3-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid is COC(CNC(=O)NC(C)c1ncn[nH]1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is KBYANDMWZXRESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O4/c1-6(9-12-5-13-15-9)14-10(18)11-4-7(19-2)3-8(16)17/h5-7H,3-4H2,1-2H3,(H,16,17)(H2,11,14,18)(H,12,13,15).
What are the key properties of 3-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
3-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 271.28 g/mol, XLogP of -0.35, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 114168133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).