(2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-8-yloxyethoxy)benzoyl]amino]propanoic acid

C34H30N2O6 — CID 66912848

IUPAC(2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-8-yloxyethoxy)benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1ccc(OCCOc2cccc3cccnc23)cc1
InChIInChI=1S/C34H30N2O6/c37-33(36-30(34(38)39)22-24-11-15-29(16-12-24)42-23-25-6-2-1-3-7-25)27-13-17-28(18-14-27)40-20-21-41-31-10-4-8-26-9-5-19-35-32(26)31/h1-19,30H,20-23H2,(H,36,37)(H,38,39)/t30-/m0/s1
InChIKeyVJOFYMZVORHTSA-PMERELPUSA-N
MW562.62 g/mol
LogP5.70
Rot. Bonds13

About (2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-8-yloxyethoxy)benzoyl]amino]propanoic acid

(2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-8-yloxyethoxy)benzoyl]amino]propanoic acid (PubChem CID 66912848) has the molecular formula C34H30N2O6 and a molecular weight of 562.62 g/mol. Its IUPAC name is (2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-8-yloxyethoxy)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-8-yloxyethoxy)benzoyl]amino]propanoic acid
PubChem CID66912848
Molecular FormulaC34H30N2O6
Molecular Weight562.62 g/mol
Exact Mass562.21
IUPAC Name(2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-8-yloxyethoxy)benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1ccc(OCCOc2cccc3cccnc23)cc1
InChIInChI=1S/C34H30N2O6/c37-33(36-30(34(38)39)22-24-11-15-29(16-12-24)42-23-25-6-2-1-3-7-25)27-13-17-28(18-14-27)40-20-21-41-31-10-4-8-26-9-5-19-35-32(26)31/h1-19,30H,20-23H2,(H,36,37)(H,38,39)/t30-/m0/s1
InChIKeyVJOFYMZVORHTSA-PMERELPUSA-N
XLogP5.70
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-1-oxo-3-phenylpropan-2-yl)-4-(quinolin-8-yloxymethyl)benzamide
CID 5000225
(2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-2-yloxyethoxy)benzoyl]amino]propanoic acid
CID 66913028
(2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 66912654
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54452131
2-(quinoline-8-carbonylamino)-3-[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid
CID 10116501
2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58677474
methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 66912801
2-[[6-[(4-chlorophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677412
2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677460
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
2-[(4-phenylbenzoyl)amino]-3-[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid
CID 10278753
2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride
CID 70105562

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-8-yloxyethoxy)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-8-yloxyethoxy)benzoyl]amino]propanoic acid (CID 66912848) is (2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-8-yloxyethoxy)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-8-yloxyethoxy)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-8-yloxyethoxy)benzoyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1ccc(OCCOc2cccc3cccnc23)cc1.
What is the InChIKey of (2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-8-yloxyethoxy)benzoyl]amino]propanoic acid?
The InChIKey is VJOFYMZVORHTSA-PMERELPUSA-N. The full InChI is InChI=1S/C34H30N2O6/c37-33(36-30(34(38)39)22-24-11-15-29(16-12-24)42-23-25-6-2-1-3-7-25)27-13-17-28(18-14-27)40-20-21-41-31-10-4-8-26-9-5-19-35-32(26)31/h1-19,30H,20-23H2,(H,36,37)(H,38,39)/t30-/m0/s1.
What are the key properties of (2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-8-yloxyethoxy)benzoyl]amino]propanoic acid?
(2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-8-yloxyethoxy)benzoyl]amino]propanoic acid has a molecular weight of 562.62 g/mol, XLogP of 5.70, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-8-yloxyethoxy)benzoyl]amino]propanoic acid is sourced from PubChem (CID 66912848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).