methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid

C55H48N2O8 — CID 160873206

IUPACmethyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc2cc(OCc3ccccc3)ccc2c1.O=C(NC(Cc1ccccc1)C(=O)O)c1ccc2cc(OCc3ccccc3)ccc2c1
InChIInChI=1S/C28H25NO4.C27H23NO4/c1-32-28(31)26(16-20-8-4-2-5-9-20)29-27(30)24-13-12-23-18-25(15-14-22(23)17-24)33-19-21-10-6-3-7-11-21;29-26(28-25(27(30)31)15-19-7-3-1-4-8-19)23-12-11-22-17-24(14-13-21(22)16-23)32-18-20-9-5-2-6-10-20/h2-15,17-18,26H,16,19H2,1H3,(H,29,30);1-14,16-17,25H,15,18H2,(H,28,29)(H,30,31)
InChIKeySMAKLAZHSFKBLQ-UHFFFAOYSA-N
MW865.00 g/mol
LogP9.78
Rot. Bonds16

About methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid

methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid (PubChem CID 160873206) has the molecular formula C55H48N2O8 and a molecular weight of 865.00 g/mol. Its IUPAC name is methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Namemethyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
PubChem CID160873206
Molecular FormulaC55H48N2O8
Molecular Weight865.00 g/mol
Exact Mass864.34
IUPAC Namemethyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc2cc(OCc3ccccc3)ccc2c1.O=C(NC(Cc1ccccc1)C(=O)O)c1ccc2cc(OCc3ccccc3)ccc2c1
InChIInChI=1S/C28H25NO4.C27H23NO4/c1-32-28(31)26(16-20-8-4-2-5-9-20)29-27(30)24-13-12-23-18-25(15-14-22(23)17-24)33-19-21-10-6-3-7-11-21;29-26(28-25(27(30)31)15-19-7-3-1-4-8-19)23-12-11-22-17-24(14-13-21(22)16-23)32-18-20-9-5-2-6-10-20/h2-15,17-18,26H,16,19H2,1H3,(H,29,30);1-14,16-17,25H,15,18H2,(H,28,29)(H,30,31)
InChIKeySMAKLAZHSFKBLQ-UHFFFAOYSA-N
XLogP9.78
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.00
LogP ≤ 59.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58677474
2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677437
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
methyl (2S)-3-phenyl-2-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoate
CID 66912841
methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139
methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 66912801
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
1-(bromomethyl)-3-methylbenzene;methyl 2-[[4-(4-hydroxyphenyl)benzoyl]amino]-3-phenylpropanoate;2-[[4-[4-[(3-methylphenyl)methoxy]phenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 159483758
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
(2S)-3-(4-hydroxyphenyl)-2-[(3-methoxy-4-phenylmethoxybenzoyl)amino]propanoic acid
CID 2577208

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid?
The IUPAC name of methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid (CID 160873206) is methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid is COC(=O)C(Cc1ccccc1)NC(=O)c1ccc2cc(OCc3ccccc3)ccc2c1.O=C(NC(Cc1ccccc1)C(=O)O)c1ccc2cc(OCc3ccccc3)ccc2c1.
What is the InChIKey of methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid?
The InChIKey is SMAKLAZHSFKBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4.C27H23NO4/c1-32-28(31)26(16-20-8-4-2-5-9-20)29-27(30)24-13-12-23-18-25(15-14-22(23)17-24)33-19-21-10-6-3-7-11-21;29-26(28-25(27(30)31)15-19-7-3-1-4-8-19)23-12-11-22-17-24(14-13-21(22)16-23)32-18-20-9-5-2-6-10-20/h2-15,17-18,26H,16,19H2,1H3,(H,29,30);1-14,16-17,25H,15,18H2,(H,28,29)(H,30,31).
What are the key properties of methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid?
methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid has a molecular weight of 865.00 g/mol, XLogP of 9.78, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 160873206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).