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

C34H30N2O6 — CID 66913028

IUPAC(2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-2-yloxyethoxy)benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1ccc(OCCOc2ccc3ccccc3n2)cc1
InChIInChI=1S/C34H30N2O6/c37-33(36-31(34(38)39)22-24-10-15-29(16-11-24)42-23-25-6-2-1-3-7-25)27-12-17-28(18-13-27)40-20-21-41-32-19-14-26-8-4-5-9-30(26)35-32/h1-19,31H,20-23H2,(H,36,37)(H,38,39)/t31-/m0/s1
InChIKeyISNXTBVZLVOYBD-HKBQPEDESA-N
MW562.62 g/mol
LogP5.70
Rot. Bonds13

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

(2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-2-yloxyethoxy)benzoyl]amino]propanoic acid (PubChem CID 66913028) 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-2-yloxyethoxy)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-2-yloxyethoxy)benzoyl]amino]propanoic acid
PubChem CID66913028
Molecular FormulaC34H30N2O6
Molecular Weight562.62 g/mol
Exact Mass562.21
IUPAC Name(2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-2-yloxyethoxy)benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1ccc(OCCOc2ccc3ccccc3n2)cc1
InChIInChI=1S/C34H30N2O6/c37-33(36-31(34(38)39)22-24-10-15-29(16-11-24)42-23-25-6-2-1-3-7-25)27-12-17-28(18-13-27)40-20-21-41-32-19-14-26-8-4-5-9-30(26)35-32/h1-19,31H,20-23H2,(H,36,37)(H,38,39)/t31-/m0/s1
InChIKeyISNXTBVZLVOYBD-HKBQPEDESA-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

2-[(4-phenylbenzoyl)amino]-3-[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid
CID 10278753
(2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-8-yloxyethoxy)benzoyl]amino]propanoic acid
CID 66912848
(2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 66912654
methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 66912801
2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58677474
2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677460
2-[[6-[(4-chlorophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677412
N-[(2S)-1-(methoxyamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzamide
CID 87914809
methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 160873206
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
1-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-N-[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide
CID 102065478
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-2-yloxyethoxy)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-2-yloxyethoxy)benzoyl]amino]propanoic acid (CID 66913028) is (2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-2-yloxyethoxy)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-2-yloxyethoxy)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-2-yloxyethoxy)benzoyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1ccc(OCCOc2ccc3ccccc3n2)cc1.
What is the InChIKey of (2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-2-yloxyethoxy)benzoyl]amino]propanoic acid?
The InChIKey is ISNXTBVZLVOYBD-HKBQPEDESA-N. The full InChI is InChI=1S/C34H30N2O6/c37-33(36-31(34(38)39)22-24-10-15-29(16-11-24)42-23-25-6-2-1-3-7-25)27-12-17-28(18-13-27)40-20-21-41-32-19-14-26-8-4-5-9-30(26)35-32/h1-19,31H,20-23H2,(H,36,37)(H,38,39)/t31-/m0/s1.
What are the key properties of (2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-2-yloxyethoxy)benzoyl]amino]propanoic acid?
(2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-2-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-2-yloxyethoxy)benzoyl]amino]propanoic acid is sourced from PubChem (CID 66913028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).