(2S)-2-amino-3-[4-[5-[4-(thiophene-2-carbonylamino)phenyl]triazol-1-yl]phenyl]propanoic acid

C22H19N5O3S — CID 57486982

IUPAC(2S)-2-amino-3-[4-[5-[4-(thiophene-2-carbonylamino)phenyl]triazol-1-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-n2nncc2-c2ccc(NC(=O)c3cccs3)cc2)cc1)C(=O)O
InChIInChI=1S/C22H19N5O3S/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/h1-11,13,18H,12,23H2,(H,25,28)(H,29,30)/t18-/m0/s1
InChIKeySSAHOVGFOLLZKM-SFHVURJKSA-N
MW433.49 g/mol
LogP3.20
Rot. Bonds7

About (2S)-2-amino-3-[4-[5-[4-(thiophene-2-carbonylamino)phenyl]triazol-1-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[5-[4-(thiophene-2-carbonylamino)phenyl]triazol-1-yl]phenyl]propanoic acid (PubChem CID 57486982) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-[4-(thiophene-2-carbonylamino)phenyl]triazol-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-[4-(thiophene-2-carbonylamino)phenyl]triazol-1-yl]phenyl]propanoic acid
PubChem CID57486982
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name(2S)-2-amino-3-[4-[5-[4-(thiophene-2-carbonylamino)phenyl]triazol-1-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-n2nncc2-c2ccc(NC(=O)c3cccs3)cc2)cc1)C(=O)O
InChIInChI=1S/C22H19N5O3S/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/h1-11,13,18H,12,23H2,(H,25,28)(H,29,30)/t18-/m0/s1
InChIKeySSAHOVGFOLLZKM-SFHVURJKSA-N
XLogP3.20
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[5-[4-(thiophene-2-carbonylamino)phenyl]triazol-1-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[5-[4-(thiophene-2-carbonylamino)phenyl]triazol-1-yl]phenyl]propanoic acid (CID 57486982) is (2S)-2-amino-3-[4-[5-[4-(thiophene-2-carbonylamino)phenyl]triazol-1-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-[4-(thiophene-2-carbonylamino)phenyl]triazol-1-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[5-[4-(thiophene-2-carbonylamino)phenyl]triazol-1-yl]phenyl]propanoic acid is N[C@@H](Cc1ccc(-n2nncc2-c2ccc(NC(=O)c3cccs3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[5-[4-(thiophene-2-carbonylamino)phenyl]triazol-1-yl]phenyl]propanoic acid?
The InChIKey is SSAHOVGFOLLZKM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19N5O3S/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/h1-11,13,18H,12,23H2,(H,25,28)(H,29,30)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[5-[4-(thiophene-2-carbonylamino)phenyl]triazol-1-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[5-[4-(thiophene-2-carbonylamino)phenyl]triazol-1-yl]phenyl]propanoic acid has a molecular weight of 433.49 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[5-[4-(thiophene-2-carbonylamino)phenyl]triazol-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 57486982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).