2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid

C11H19N5O4 — CID 116735160

IUPAC2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
SMILESCOCCCNC(=O)Cn1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C11H19N5O4/c1-20-4-2-3-13-10(17)7-16-6-8(14-15-16)5-9(12)11(18)19/h6,9H,2-5,7,12H2,1H3,(H,13,17)(H,18,19)
InChIKeyQGQWUSCYVHCTER-UHFFFAOYSA-N
MW285.30 g/mol
LogP-1.61
Rot. Bonds9

About 2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid

2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid (PubChem CID 116735160) has the molecular formula C11H19N5O4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
PubChem CID116735160
Molecular FormulaC11H19N5O4
Molecular Weight285.30 g/mol
Exact Mass285.14
IUPAC Name2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
SMILESCOCCCNC(=O)Cn1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C11H19N5O4/c1-20-4-2-3-13-10(17)7-16-6-8(14-15-16)5-9(12)11(18)19/h6,9H,2-5,7,12H2,1H3,(H,13,17)(H,18,19)
InChIKeyQGQWUSCYVHCTER-UHFFFAOYSA-N
XLogP-1.61
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-1.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116734900
2-[4-(aminomethyl)triazol-1-yl]-N-[3-(2-methoxyethoxy)propyl]acetamide
CID 115459604
2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide
CID 106209416
2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735023
2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid
CID 116735187
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 106220901
N-butyl-2-[4-[(2-methoxyethylamino)methyl]triazol-1-yl]acetamide
CID 66205021
2-[4-(diethoxymethyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide
CID 66214348
3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid
CID 107460973
3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid
CID 106109016
2-amino-3-(1-pentyltriazol-4-yl)propanoic acid
CID 91449127
2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid
CID 116735117

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid (CID 116735160) is 2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid is COCCCNC(=O)Cn1cc(CC(N)C(=O)O)nn1.
What is the InChIKey of 2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid?
The InChIKey is QGQWUSCYVHCTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O4/c1-20-4-2-3-13-10(17)7-16-6-8(14-15-16)5-9(12)11(18)19/h6,9H,2-5,7,12H2,1H3,(H,13,17)(H,18,19).
What are the key properties of 2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid has a molecular weight of 285.30 g/mol, XLogP of -1.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 116735160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).