(2S,3S)-2-hydroxy-3-phenyl-3-[4-(quinolin-2-ylmethoxy)anilino]propanoic acid

C25H22N2O4 — CID 22846378

IUPAC(2S,3S)-2-hydroxy-3-phenyl-3-[4-(quinolin-2-ylmethoxy)anilino]propanoic acid
SMILESO=C(O)[C@@H](O)[C@@H](Nc1ccc(OCc2ccc3ccccc3n2)cc1)c1ccccc1
InChIInChI=1S/C25H22N2O4/c28-24(25(29)30)23(18-7-2-1-3-8-18)27-19-12-14-21(15-13-19)31-16-20-11-10-17-6-4-5-9-22(17)26-20/h1-15,23-24,27-28H,16H2,(H,29,30)/t23-,24-/m0/s1
InChIKeyKJZAPJYQOFCSSC-ZEQRLZLVSA-N
MW414.46 g/mol
LogP4.41
Rot. Bonds8

About (2S,3S)-2-hydroxy-3-phenyl-3-[4-(quinolin-2-ylmethoxy)anilino]propanoic acid

(2S,3S)-2-hydroxy-3-phenyl-3-[4-(quinolin-2-ylmethoxy)anilino]propanoic acid (PubChem CID 22846378) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is (2S,3S)-2-hydroxy-3-phenyl-3-[4-(quinolin-2-ylmethoxy)anilino]propanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-hydroxy-3-phenyl-3-[4-(quinolin-2-ylmethoxy)anilino]propanoic acid
PubChem CID22846378
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name(2S,3S)-2-hydroxy-3-phenyl-3-[4-(quinolin-2-ylmethoxy)anilino]propanoic acid
SMILESO=C(O)[C@@H](O)[C@@H](Nc1ccc(OCc2ccc3ccccc3n2)cc1)c1ccccc1
InChIInChI=1S/C25H22N2O4/c28-24(25(29)30)23(18-7-2-1-3-8-18)27-19-12-14-21(15-13-19)31-16-20-11-10-17-6-4-5-9-22(17)26-20/h1-15,23-24,27-28H,16H2,(H,29,30)/t23-,24-/m0/s1
InChIKeyKJZAPJYQOFCSSC-ZEQRLZLVSA-N
XLogP4.41
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
(2S)-2-phenyl-2-[3-(quinolin-2-ylmethoxy)anilino]acetic acid
CID 57268488
3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid
CID 19069087
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
(2S,3S)-2-hydroxy-3-phenyl-3-[[2-(quinolin-2-ylmethyl)-2H-pyran-6-yl]amino]propanoic acid
CID 67904621
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
2-[1-[4-(quinolin-2-ylmethoxy)phenyl]cycloheptyl]acetic acid
CID 57179781
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807
5-[4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
CID 14742700
2-[(4-phenylbenzoyl)amino]-3-[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid
CID 10278753
[4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 28773235
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-hydroxy-3-phenyl-3-[4-(quinolin-2-ylmethoxy)anilino]propanoic acid?
The IUPAC name of (2S,3S)-2-hydroxy-3-phenyl-3-[4-(quinolin-2-ylmethoxy)anilino]propanoic acid (CID 22846378) is (2S,3S)-2-hydroxy-3-phenyl-3-[4-(quinolin-2-ylmethoxy)anilino]propanoic acid.
What is the SMILES notation for (2S,3S)-2-hydroxy-3-phenyl-3-[4-(quinolin-2-ylmethoxy)anilino]propanoic acid?
The canonical SMILES for (2S,3S)-2-hydroxy-3-phenyl-3-[4-(quinolin-2-ylmethoxy)anilino]propanoic acid is O=C(O)[C@@H](O)[C@@H](Nc1ccc(OCc2ccc3ccccc3n2)cc1)c1ccccc1.
What is the InChIKey of (2S,3S)-2-hydroxy-3-phenyl-3-[4-(quinolin-2-ylmethoxy)anilino]propanoic acid?
The InChIKey is KJZAPJYQOFCSSC-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H22N2O4/c28-24(25(29)30)23(18-7-2-1-3-8-18)27-19-12-14-21(15-13-19)31-16-20-11-10-17-6-4-5-9-22(17)26-20/h1-15,23-24,27-28H,16H2,(H,29,30)/t23-,24-/m0/s1.
What are the key properties of (2S,3S)-2-hydroxy-3-phenyl-3-[4-(quinolin-2-ylmethoxy)anilino]propanoic acid?
(2S,3S)-2-hydroxy-3-phenyl-3-[4-(quinolin-2-ylmethoxy)anilino]propanoic acid has a molecular weight of 414.46 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-hydroxy-3-phenyl-3-[4-(quinolin-2-ylmethoxy)anilino]propanoic acid is sourced from PubChem (CID 22846378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).