(2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid

C31H29NO5 — CID 10625055

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCc1ccc(OCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C31H29NO5/c1-22-11-15-25(16-12-22)36-19-20-37-26-17-13-23(14-18-26)21-29(31(34)35)32-28-10-6-5-9-27(28)30(33)24-7-3-2-4-8-24/h2-18,29,32H,19-21H2,1H3,(H,34,35)/t29-/m0/s1
InChIKeyYMOQBVUGVRAWNM-LJAQVGFWSA-N
MW495.58 g/mol
LogP5.79
Rot. Bonds12

About (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid (PubChem CID 10625055) has the molecular formula C31H29NO5 and a molecular weight of 495.58 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
PubChem CID10625055
Molecular FormulaC31H29NO5
Molecular Weight495.58 g/mol
Exact Mass495.20
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCc1ccc(OCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C31H29NO5/c1-22-11-15-25(16-12-22)36-19-20-37-26-17-13-23(14-18-26)21-29(31(34)35)32-28-10-6-5-9-27(28)30(33)24-7-3-2-4-8-24/h2-18,29,32H,19-21H2,1H3,(H,34,35)/t29-/m0/s1
InChIKeyYMOQBVUGVRAWNM-LJAQVGFWSA-N
XLogP5.79
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-Phenoxybenzoylamino)benzoic acid deriv., 24h
CID 11316956
(2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10527748
(2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10811786
2-(hydroxymethyl)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one
CID 70685789
2-methyl-3-(4-phenoxyphenyl)-1H-quinolin-4-one
CID 90676089
2-(4-(4-((2-Carboxyphenyl)carbamoyl)phenoxy)benzamido)benzoic acid
CID 1512877
(2S)-2-(2-benzoylanilino)-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 10528164
(2S)-2-(2-benzoylanilino)-3-[4-[2-(3-fluorophenyl)ethoxy]phenyl]propanoic acid
CID 10528836
(2S)-2-(2-benzoylanilino)-3-[4-(2-methoxy-2-phenylethoxy)phenyl]propanoic acid
CID 10529251
(2S)-2-(2-benzoylanilino)-3-[4-(2-methyl-3-phenylpropoxy)phenyl]propanoic acid
CID 10553219
(2S)-2-(2-benzoylanilino)-3-[4-(3-methyl-2-phenylbutoxy)phenyl]propanoic acid
CID 10553649
(2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]propanoic acid
CID 10578561

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid (CID 10625055) is (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid is Cc1ccc(OCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid?
The InChIKey is YMOQBVUGVRAWNM-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H29NO5/c1-22-11-15-25(16-12-22)36-19-20-37-26-17-13-23(14-18-26)21-29(31(34)35)32-28-10-6-5-9-27(28)30(33)24-7-3-2-4-8-24/h2-18,29,32H,19-21H2,1H3,(H,34,35)/t29-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid has a molecular weight of 495.58 g/mol, XLogP of 5.79, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10625055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).