2-amino-3-[4-[5-[4-[[hydroxy(thiophen-2-yl)methyl]amino]phenyl]triazol-1-yl]phenyl]propanoic acid

C22H21N5O3S — CID 123212057

IUPAC2-amino-3-[4-[5-[4-[[hydroxy(thiophen-2-yl)methyl]amino]phenyl]triazol-1-yl]phenyl]propanoic acid
SMILESNC(Cc1ccc(-n2nncc2-c2ccc(NC(O)c3cccs3)cc2)cc1)C(=O)O
InChIInChI=1S/C22H21N5O3S/c23-18(22(29)30)12-14-3-9-17(10-4-14)27-19(13-24-26-27)15-5-7-16(8-6-15)25-21(28)20-2-1-11-31-20/h1-11,13,18,21,25,28H,12,23H2,(H,29,30)
InChIKeyFXSLKMJWHAXGPZ-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.05
Rot. Bonds8

About 2-amino-3-[4-[5-[4-[[hydroxy(thiophen-2-yl)methyl]amino]phenyl]triazol-1-yl]phenyl]propanoic acid

2-amino-3-[4-[5-[4-[[hydroxy(thiophen-2-yl)methyl]amino]phenyl]triazol-1-yl]phenyl]propanoic acid (PubChem CID 123212057) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-amino-3-[4-[5-[4-[[hydroxy(thiophen-2-yl)methyl]amino]phenyl]triazol-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[5-[4-[[hydroxy(thiophen-2-yl)methyl]amino]phenyl]triazol-1-yl]phenyl]propanoic acid
PubChem CID123212057
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name2-amino-3-[4-[5-[4-[[hydroxy(thiophen-2-yl)methyl]amino]phenyl]triazol-1-yl]phenyl]propanoic acid
SMILESNC(Cc1ccc(-n2nncc2-c2ccc(NC(O)c3cccs3)cc2)cc1)C(=O)O
InChIInChI=1S/C22H21N5O3S/c23-18(22(29)30)12-14-3-9-17(10-4-14)27-19(13-24-26-27)15-5-7-16(8-6-15)25-21(28)20-2-1-11-31-20/h1-11,13,18,21,25,28H,12,23H2,(H,29,30)
InChIKeyFXSLKMJWHAXGPZ-UHFFFAOYSA-N
XLogP3.05
TPSA126.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[5-[4-[[hydroxy(thiophen-2-yl)methyl]amino]phenyl]triazol-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[5-[4-[[hydroxy(thiophen-2-yl)methyl]amino]phenyl]triazol-1-yl]phenyl]propanoic acid (CID 123212057) is 2-amino-3-[4-[5-[4-[[hydroxy(thiophen-2-yl)methyl]amino]phenyl]triazol-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[5-[4-[[hydroxy(thiophen-2-yl)methyl]amino]phenyl]triazol-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[5-[4-[[hydroxy(thiophen-2-yl)methyl]amino]phenyl]triazol-1-yl]phenyl]propanoic acid is NC(Cc1ccc(-n2nncc2-c2ccc(NC(O)c3cccs3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[5-[4-[[hydroxy(thiophen-2-yl)methyl]amino]phenyl]triazol-1-yl]phenyl]propanoic acid?
The InChIKey is FXSLKMJWHAXGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c23-18(22(29)30)12-14-3-9-17(10-4-14)27-19(13-24-26-27)15-5-7-16(8-6-15)25-21(28)20-2-1-11-31-20/h1-11,13,18,21,25,28H,12,23H2,(H,29,30).
What are the key properties of 2-amino-3-[4-[5-[4-[[hydroxy(thiophen-2-yl)methyl]amino]phenyl]triazol-1-yl]phenyl]propanoic acid?
2-amino-3-[4-[5-[4-[[hydroxy(thiophen-2-yl)methyl]amino]phenyl]triazol-1-yl]phenyl]propanoic acid has a molecular weight of 435.51 g/mol, XLogP of 3.05, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[5-[4-[[hydroxy(thiophen-2-yl)methyl]amino]phenyl]triazol-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 123212057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).