3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid

C13H22N4O4 — CID 107460973

IUPAC3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid
SMILESCC(C)OCCCNC(=O)Cn1cc(CCC(=O)O)nn1
InChIInChI=1S/C13H22N4O4/c1-10(2)21-7-3-6-14-12(18)9-17-8-11(15-16-17)4-5-13(19)20/h8,10H,3-7,9H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyPXARETBHKVLQQB-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.23
Rot. Bonds10

About 3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid

3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid (PubChem CID 107460973) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid
PubChem CID107460973
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid
SMILESCC(C)OCCCNC(=O)Cn1cc(CCC(=O)O)nn1
InChIInChI=1S/C13H22N4O4/c1-10(2)21-7-3-6-14-12(18)9-17-8-11(15-16-17)4-5-13(19)20/h8,10H,3-7,9H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyPXARETBHKVLQQB-UHFFFAOYSA-N
XLogP0.23
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-propan-2-yloxypropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698322
3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid
CID 107461047
2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide
CID 106209416
2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735160
5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid
CID 104538700
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 106220901
2-[4-(aminomethyl)triazol-1-yl]-N-[3-(2-methoxyethoxy)propyl]acetamide
CID 115459604
2-propan-2-yloxyethyl 2-[4-(aminomethyl)triazol-1-yl]acetate
CID 115458410
2-[4-(2-hydroxyethyl)triazol-1-yl]-N-propylacetamide
CID 62399435
5-(aminomethyl)-1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103121639
2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116734900
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2S)-2-(butanoylamino)-3-oxobutyl]triazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 174280006

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid (CID 107460973) is 3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid is CC(C)OCCCNC(=O)Cn1cc(CCC(=O)O)nn1.
What is the InChIKey of 3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid?
The InChIKey is PXARETBHKVLQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-10(2)21-7-3-6-14-12(18)9-17-8-11(15-16-17)4-5-13(19)20/h8,10H,3-7,9H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid?
3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid has a molecular weight of 298.34 g/mol, XLogP of 0.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).