2-[[(2S)-1-(2-phenylbenzoyl)-2H-quinolin-2-yl]amino]-4-sulfanylbutanoic acid

C26H24N2O3S — CID 87372163

IUPAC2-[[(2S)-1-(2-phenylbenzoyl)-2H-quinolin-2-yl]amino]-4-sulfanylbutanoic acid
SMILESO=C(O)C(CCS)N[C@@H]1C=Cc2ccccc2N1C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C26H24N2O3S/c29-25(21-12-6-5-11-20(21)18-8-2-1-3-9-18)28-23-13-7-4-10-19(23)14-15-24(28)27-22(16-17-32)26(30)31/h1-15,22,24,27,32H,16-17H2,(H,30,31)/t22?,24-/m0/s1
InChIKeyUXYPDJAGRJQHAO-GITCGBDTSA-N
MW444.56 g/mol
LogP4.72
Rot. Bonds7

About 2-[[(2S)-1-(2-phenylbenzoyl)-2H-quinolin-2-yl]amino]-4-sulfanylbutanoic acid

2-[[(2S)-1-(2-phenylbenzoyl)-2H-quinolin-2-yl]amino]-4-sulfanylbutanoic acid (PubChem CID 87372163) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[[(2S)-1-(2-phenylbenzoyl)-2H-quinolin-2-yl]amino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-(2-phenylbenzoyl)-2H-quinolin-2-yl]amino]-4-sulfanylbutanoic acid
PubChem CID87372163
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name2-[[(2S)-1-(2-phenylbenzoyl)-2H-quinolin-2-yl]amino]-4-sulfanylbutanoic acid
SMILESO=C(O)C(CCS)N[C@@H]1C=Cc2ccccc2N1C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C26H24N2O3S/c29-25(21-12-6-5-11-20(21)18-8-2-1-3-9-18)28-23-13-7-4-10-19(23)14-15-24(28)27-22(16-17-32)26(30)31/h1-15,22,24,27,32H,16-17H2,(H,30,31)/t22?,24-/m0/s1
InChIKeyUXYPDJAGRJQHAO-GITCGBDTSA-N
XLogP4.72
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(2-phenylbenzoyl)-2H-quinolin-2-yl]amino]-4-sulfanylbutanoic acid?
The IUPAC name of 2-[[(2S)-1-(2-phenylbenzoyl)-2H-quinolin-2-yl]amino]-4-sulfanylbutanoic acid (CID 87372163) is 2-[[(2S)-1-(2-phenylbenzoyl)-2H-quinolin-2-yl]amino]-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-[[(2S)-1-(2-phenylbenzoyl)-2H-quinolin-2-yl]amino]-4-sulfanylbutanoic acid?
The canonical SMILES for 2-[[(2S)-1-(2-phenylbenzoyl)-2H-quinolin-2-yl]amino]-4-sulfanylbutanoic acid is O=C(O)C(CCS)N[C@@H]1C=Cc2ccccc2N1C(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of 2-[[(2S)-1-(2-phenylbenzoyl)-2H-quinolin-2-yl]amino]-4-sulfanylbutanoic acid?
The InChIKey is UXYPDJAGRJQHAO-GITCGBDTSA-N. The full InChI is InChI=1S/C26H24N2O3S/c29-25(21-12-6-5-11-20(21)18-8-2-1-3-9-18)28-23-13-7-4-10-19(23)14-15-24(28)27-22(16-17-32)26(30)31/h1-15,22,24,27,32H,16-17H2,(H,30,31)/t22?,24-/m0/s1.
What are the key properties of 2-[[(2S)-1-(2-phenylbenzoyl)-2H-quinolin-2-yl]amino]-4-sulfanylbutanoic acid?
2-[[(2S)-1-(2-phenylbenzoyl)-2H-quinolin-2-yl]amino]-4-sulfanylbutanoic acid has a molecular weight of 444.56 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(2-phenylbenzoyl)-2H-quinolin-2-yl]amino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 87372163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).