2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid

C27H22BrNO4 — CID 58677460

IUPAC2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccc2cc(OCc3ccc(Br)cc3)ccc2c1
InChIInChI=1S/C27H22BrNO4/c28-23-11-6-19(7-12-23)17-33-24-13-10-20-15-22(9-8-21(20)16-24)26(30)29-25(27(31)32)14-18-4-2-1-3-5-18/h1-13,15-16,25H,14,17H2,(H,29,30)(H,31,32)
InChIKeyJJHIMSLGJUGHLR-UHFFFAOYSA-N
MW504.38 g/mol
LogP5.61
Rot. Bonds8

About 2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid

2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 58677460) has the molecular formula C27H22BrNO4 and a molecular weight of 504.38 g/mol. Its IUPAC name is 2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID58677460
Molecular FormulaC27H22BrNO4
Molecular Weight504.38 g/mol
Exact Mass503.07
IUPAC Name2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccc2cc(OCc3ccc(Br)cc3)ccc2c1
InChIInChI=1S/C27H22BrNO4/c28-23-11-6-19(7-12-23)17-33-24-13-10-20-15-22(9-8-21(20)16-24)26(30)29-25(27(31)32)14-18-4-2-1-3-5-18/h1-13,15-16,25H,14,17H2,(H,29,30)(H,31,32)
InChIKeyJJHIMSLGJUGHLR-UHFFFAOYSA-N
XLogP5.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58677474
2-[[6-[(4-chlorophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677412
methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 160873206
2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677437
3-(5-hydroxy-1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 58677416
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
N-[1-amino-3-[4-(1,1-difluoroprop-2-enyl)phenyl]-1-oxopropan-2-yl]-6-phenylmethoxynaphthalene-2-carboxamide
CID 142841286
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
(2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-2-yloxyethoxy)benzoyl]amino]propanoic acid
CID 66913028
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2S)-3-(4-hydroxyphenyl)-2-[(3-methoxy-4-phenylmethoxybenzoyl)amino]propanoic acid
CID 2577208
(2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 66912654

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid (CID 58677460) is 2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)c1ccc2cc(OCc3ccc(Br)cc3)ccc2c1.
What is the InChIKey of 2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is JJHIMSLGJUGHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrNO4/c28-23-11-6-19(7-12-23)17-33-24-13-10-20-15-22(9-8-21(20)16-24)26(30)29-25(27(31)32)14-18-4-2-1-3-5-18/h1-13,15-16,25H,14,17H2,(H,29,30)(H,31,32).
What are the key properties of 2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid?
2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 504.38 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 58677460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).