3-[[1-(1-amino-1-oxopropan-2-yl)benzotriazol-5-yl]-ethylamino]propanoic acid

C14H19N5O3 — CID 117099508

IUPAC3-[[1-(1-amino-1-oxopropan-2-yl)benzotriazol-5-yl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)c1ccc2c(c1)nnn2C(C)C(N)=O
InChIInChI=1S/C14H19N5O3/c1-3-18(7-6-13(20)21)10-4-5-12-11(8-10)16-17-19(12)9(2)14(15)22/h4-5,8-9H,3,6-7H2,1-2H3,(H2,15,22)(H,20,21)
InChIKeyYSMYUHYWSVEDQW-UHFFFAOYSA-N
MW305.34 g/mol
LogP0.78
Rot. Bonds7

About 3-[[1-(1-amino-1-oxopropan-2-yl)benzotriazol-5-yl]-ethylamino]propanoic acid

3-[[1-(1-amino-1-oxopropan-2-yl)benzotriazol-5-yl]-ethylamino]propanoic acid (PubChem CID 117099508) has the molecular formula C14H19N5O3 and a molecular weight of 305.34 g/mol. Its IUPAC name is 3-[[1-(1-amino-1-oxopropan-2-yl)benzotriazol-5-yl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(1-amino-1-oxopropan-2-yl)benzotriazol-5-yl]-ethylamino]propanoic acid
PubChem CID117099508
Molecular FormulaC14H19N5O3
Molecular Weight305.34 g/mol
Exact Mass305.15
IUPAC Name3-[[1-(1-amino-1-oxopropan-2-yl)benzotriazol-5-yl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)c1ccc2c(c1)nnn2C(C)C(N)=O
InChIInChI=1S/C14H19N5O3/c1-3-18(7-6-13(20)21)10-4-5-12-11(8-10)16-17-19(12)9(2)14(15)22/h4-5,8-9H,3,6-7H2,1-2H3,(H2,15,22)(H,20,21)
InChIKeyYSMYUHYWSVEDQW-UHFFFAOYSA-N
XLogP0.78
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-(3-amino-3-oxopropyl)benzotriazol-5-yl]-ethylamino]propanoic acid
CID 117099507
3-[(1-butylbenzotriazol-5-yl)-ethylamino]propanoic acid
CID 117099489
3-(N-ethyl-3-hydroxyanilino)propanoic acid
CID 23390580
3-[N-ethyl-4-(2-methylpropoxy)anilino]propanoic acid
CID 82318812
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
3-[[1-(cyanomethyl)-2-oxoquinolin-6-yl]-ethylamino]propanoic acid
CID 117099700
3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid
CID 117099552
3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid
CID 117099943
1-[1-(dimethylamino)-1-oxopropan-2-yl]benzotriazole-5-carboxylic acid
CID 61464822
3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid
CID 54925476
2-(6-aminobenzotriazol-1-yl)propanoic acid
CID 83681384
1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid
CID 106345754

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-amino-1-oxopropan-2-yl)benzotriazol-5-yl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[1-(1-amino-1-oxopropan-2-yl)benzotriazol-5-yl]-ethylamino]propanoic acid (CID 117099508) is 3-[[1-(1-amino-1-oxopropan-2-yl)benzotriazol-5-yl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(1-amino-1-oxopropan-2-yl)benzotriazol-5-yl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[1-(1-amino-1-oxopropan-2-yl)benzotriazol-5-yl]-ethylamino]propanoic acid is CCN(CCC(=O)O)c1ccc2c(c1)nnn2C(C)C(N)=O.
What is the InChIKey of 3-[[1-(1-amino-1-oxopropan-2-yl)benzotriazol-5-yl]-ethylamino]propanoic acid?
The InChIKey is YSMYUHYWSVEDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3/c1-3-18(7-6-13(20)21)10-4-5-12-11(8-10)16-17-19(12)9(2)14(15)22/h4-5,8-9H,3,6-7H2,1-2H3,(H2,15,22)(H,20,21).
What are the key properties of 3-[[1-(1-amino-1-oxopropan-2-yl)benzotriazol-5-yl]-ethylamino]propanoic acid?
3-[[1-(1-amino-1-oxopropan-2-yl)benzotriazol-5-yl]-ethylamino]propanoic acid has a molecular weight of 305.34 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-amino-1-oxopropan-2-yl)benzotriazol-5-yl]-ethylamino]propanoic acid is sourced from PubChem (CID 117099508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).