2-[ethyl-[3-[1-(1-phenyltriazol-4-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid

C19H26N6O3 — CID 122006792

IUPAC2-[ethyl-[3-[1-(1-phenyltriazol-4-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC(C)c2cn(-c3ccccc3)nn2)C1
InChIInChI=1S/C19H26N6O3/c1-3-24(12-18(26)27)16-9-14(10-16)21-19(28)20-13(2)17-11-25(23-22-17)15-7-5-4-6-8-15/h4-8,11,13-14,16H,3,9-10,12H2,1-2H3,(H,26,27)(H2,20,21,28)
InChIKeyQZXDKWMEJPVIKO-UHFFFAOYSA-N
MW386.46 g/mol
LogP1.57
Rot. Bonds8

About 2-[ethyl-[3-[1-(1-phenyltriazol-4-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[1-(1-phenyltriazol-4-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122006792) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[ethyl-[3-[1-(1-phenyltriazol-4-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[1-(1-phenyltriazol-4-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122006792
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name2-[ethyl-[3-[1-(1-phenyltriazol-4-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC(C)c2cn(-c3ccccc3)nn2)C1
InChIInChI=1S/C19H26N6O3/c1-3-24(12-18(26)27)16-9-14(10-16)21-19(28)20-13(2)17-11-25(23-22-17)15-7-5-4-6-8-15/h4-8,11,13-14,16H,3,9-10,12H2,1-2H3,(H,26,27)(H2,20,21,28)
InChIKeyQZXDKWMEJPVIKO-UHFFFAOYSA-N
XLogP1.57
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[1-(1-phenyltriazol-4-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[1-(1-phenyltriazol-4-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid (CID 122006792) is 2-[ethyl-[3-[1-(1-phenyltriazol-4-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[1-(1-phenyltriazol-4-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[1-(1-phenyltriazol-4-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NC(C)c2cn(-c3ccccc3)nn2)C1.
What is the InChIKey of 2-[ethyl-[3-[1-(1-phenyltriazol-4-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is QZXDKWMEJPVIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-3-24(12-18(26)27)16-9-14(10-16)21-19(28)20-13(2)17-11-25(23-22-17)15-7-5-4-6-8-15/h4-8,11,13-14,16H,3,9-10,12H2,1-2H3,(H,26,27)(H2,20,21,28).
What are the key properties of 2-[ethyl-[3-[1-(1-phenyltriazol-4-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[1-(1-phenyltriazol-4-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 386.46 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[1-(1-phenyltriazol-4-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122006792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).