3-[[1-(3-amino-3-oxopropyl)benzotriazol-5-yl]-ethylamino]propanoic acid

C14H19N5O3 — CID 117099507

IUPAC3-[[1-(3-amino-3-oxopropyl)benzotriazol-5-yl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)c1ccc2c(c1)nnn2CCC(N)=O
InChIInChI=1S/C14H19N5O3/c1-2-18(7-6-14(21)22)10-3-4-12-11(9-10)16-17-19(12)8-5-13(15)20/h3-4,9H,2,5-8H2,1H3,(H2,15,20)(H,21,22)
InChIKeyFXFJZYCLUCWTLY-UHFFFAOYSA-N
MW305.34 g/mol
LogP0.61
Rot. Bonds8

About 3-[[1-(3-amino-3-oxopropyl)benzotriazol-5-yl]-ethylamino]propanoic acid

3-[[1-(3-amino-3-oxopropyl)benzotriazol-5-yl]-ethylamino]propanoic acid (PubChem CID 117099507) has the molecular formula C14H19N5O3 and a molecular weight of 305.34 g/mol. Its IUPAC name is 3-[[1-(3-amino-3-oxopropyl)benzotriazol-5-yl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(3-amino-3-oxopropyl)benzotriazol-5-yl]-ethylamino]propanoic acid
PubChem CID117099507
Molecular FormulaC14H19N5O3
Molecular Weight305.34 g/mol
Exact Mass305.15
IUPAC Name3-[[1-(3-amino-3-oxopropyl)benzotriazol-5-yl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)c1ccc2c(c1)nnn2CCC(N)=O
InChIInChI=1S/C14H19N5O3/c1-2-18(7-6-14(21)22)10-3-4-12-11(9-10)16-17-19(12)8-5-13(15)20/h3-4,9H,2,5-8H2,1H3,(H2,15,20)(H,21,22)
InChIKeyFXFJZYCLUCWTLY-UHFFFAOYSA-N
XLogP0.61
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1-butylbenzotriazol-5-yl)-ethylamino]propanoic acid
CID 117099489
3-[[1-(1-amino-1-oxopropan-2-yl)benzotriazol-5-yl]-ethylamino]propanoic acid
CID 117099508
3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid
CID 117099552
1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid
CID 43553609
3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid
CID 117099943
3-(N-ethyl-3-hydroxyanilino)propanoic acid
CID 23390580
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide
CID 53064527
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
3-[[1-(cyanomethyl)-2-oxoquinolin-6-yl]-ethylamino]propanoic acid
CID 117099700
4-(5,6-difluorobenzotriazol-1-yl)butanoic acid
CID 82147401
1-ethyl-N-(2-hydroxyethyl)-N-methylbenzotriazole-5-carboxamide
CID 60740881
N,N-diethyl-1-[2-(phenylcarbamoylamino)ethyl]benzotriazole-5-carboxamide
CID 53121059

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-amino-3-oxopropyl)benzotriazol-5-yl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[1-(3-amino-3-oxopropyl)benzotriazol-5-yl]-ethylamino]propanoic acid (CID 117099507) is 3-[[1-(3-amino-3-oxopropyl)benzotriazol-5-yl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(3-amino-3-oxopropyl)benzotriazol-5-yl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[1-(3-amino-3-oxopropyl)benzotriazol-5-yl]-ethylamino]propanoic acid is CCN(CCC(=O)O)c1ccc2c(c1)nnn2CCC(N)=O.
What is the InChIKey of 3-[[1-(3-amino-3-oxopropyl)benzotriazol-5-yl]-ethylamino]propanoic acid?
The InChIKey is FXFJZYCLUCWTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3/c1-2-18(7-6-14(21)22)10-3-4-12-11(9-10)16-17-19(12)8-5-13(15)20/h3-4,9H,2,5-8H2,1H3,(H2,15,20)(H,21,22).
What are the key properties of 3-[[1-(3-amino-3-oxopropyl)benzotriazol-5-yl]-ethylamino]propanoic acid?
3-[[1-(3-amino-3-oxopropyl)benzotriazol-5-yl]-ethylamino]propanoic acid has a molecular weight of 305.34 g/mol, XLogP of 0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-amino-3-oxopropyl)benzotriazol-5-yl]-ethylamino]propanoic acid is sourced from PubChem (CID 117099507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).