4-methoxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid

C10H17N5O4 — CID 113413111

IUPAC4-methoxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid
SMILESCOCCC(NC(=O)NCCn1ccnn1)C(=O)O
InChIInChI=1S/C10H17N5O4/c1-19-7-2-8(9(16)17)13-10(18)11-3-5-15-6-4-12-14-15/h4,6,8H,2-3,5,7H2,1H3,(H,16,17)(H2,11,13,18)
InChIKeyMYYCKQZMODKHFW-UHFFFAOYSA-N
MW271.28 g/mol
LogP-0.93
Rot. Bonds8

About 4-methoxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid

4-methoxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 113413111) has the molecular formula C10H17N5O4 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-methoxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid
PubChem CID113413111
Molecular FormulaC10H17N5O4
Molecular Weight271.28 g/mol
Exact Mass271.13
IUPAC Name4-methoxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid
SMILESCOCCC(NC(=O)NCCn1ccnn1)C(=O)O
InChIInChI=1S/C10H17N5O4/c1-19-7-2-8(9(16)17)13-10(18)11-3-5-15-6-4-12-14-15/h4,6,8H,2-3,5,7H2,1H3,(H,16,17)(H2,11,13,18)
InChIKeyMYYCKQZMODKHFW-UHFFFAOYSA-N
XLogP-0.93
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-hydroxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid
CID 107828886
(2S)-4-methyl-2-[2-(triazol-1-yl)ethylcarbamoylamino]pentanoic acid
CID 113413075
2-(2-imidazol-1-ylethylcarbamoylamino)-4-methoxybutanoic acid
CID 62480791
(2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid
CID 107146507
2-(2-ethoxyethylcarbamoylamino)-4-methoxybutanoic acid
CID 62478307
4-methoxy-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid
CID 82873698
4,4-dimethyl-2-[[2-(triazol-1-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 107474623
(2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid
CID 63305203
(2R)-5-methoxy-2-(2-methoxyethylcarbamoylamino)-5-oxopentanoic acid
CID 107825526
4-methoxy-2-[[3-oxo-3-(propylamino)propyl]carbamoylamino]butanoic acid
CID 62473070
4-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 55076531
4-methoxy-2-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid
CID 62480603

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 4-methoxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid (CID 113413111) is 4-methoxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid is COCCC(NC(=O)NCCn1ccnn1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is MYYCKQZMODKHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O4/c1-19-7-2-8(9(16)17)13-10(18)11-3-5-15-6-4-12-14-15/h4,6,8H,2-3,5,7H2,1H3,(H,16,17)(H2,11,13,18).
What are the key properties of 4-methoxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid?
4-methoxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 271.28 g/mol, XLogP of -0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 113413111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).