methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(3-formyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoate

C31H28FNO6 — CID 177291795

IUPACmethyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(3-formyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoate
SMILESCOC(=O)[C@H](Cc1cccc2c(-c3c(OC)ccc(C=O)c3OC)cccc12)NC(=O)c1c(C)cccc1F
InChIInChI=1S/C31H28FNO6/c1-18-8-5-13-24(32)27(18)30(35)33-25(31(36)39-4)16-19-9-6-11-22-21(19)10-7-12-23(22)28-26(37-2)15-14-20(17-34)29(28)38-3/h5-15,17,25H,16H2,1-4H3,(H,33,35)/t25-/m0/s1
InChIKeyQFBHYBLQYMAIKD-VWLOTQADSA-N
MW529.56 g/mol
LogP5.30
Rot. Bonds9

About methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(3-formyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoate

methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(3-formyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoate (PubChem CID 177291795) has the molecular formula C31H28FNO6 and a molecular weight of 529.56 g/mol. Its IUPAC name is methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(3-formyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(3-formyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoate
PubChem CID177291795
Molecular FormulaC31H28FNO6
Molecular Weight529.56 g/mol
Exact Mass529.19
IUPAC Namemethyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(3-formyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoate
SMILESCOC(=O)[C@H](Cc1cccc2c(-c3c(OC)ccc(C=O)c3OC)cccc12)NC(=O)c1c(C)cccc1F
InChIInChI=1S/C31H28FNO6/c1-18-8-5-13-24(32)27(18)30(35)33-25(31(36)39-4)16-19-9-6-11-22-21(19)10-7-12-23(22)28-26(37-2)15-14-20(17-34)29(28)38-3/h5-15,17,25H,16H2,1-4H3,(H,33,35)/t25-/m0/s1
InChIKeyQFBHYBLQYMAIKD-VWLOTQADSA-N
XLogP5.30
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-[2-(4-fluoropiperidin-1-yl)ethyl]-6-methoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170587970
(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[6-methoxy-3-(2-piperidin-1-ylethyl)-2-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid
CID 170587936
2,4-dimethoxy-3-(5-methylnaphthalen-1-yl)benzaldehyde;ethane
CID 170588240
(2S)-2-[(2-cyclopropyl-6-fluorobenzoyl)amino]-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170587253
(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-methoxy-3-(piperidin-1-ylmethyl)-6-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid
CID 170587740
3-[5-(3-cyclobutyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine
CID 177032926
methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate
CID 159563301
(2S)-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]propanoic acid
CID 170588124
(2R)-2-[[5-[4-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]methyl]-4-(2-fluoro-6-methylphenyl)-4-oxobutanoic acid
CID 177291962
methyl 3-(3-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599503
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate
CID 159058974
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid
CID 11237587

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(3-formyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(3-formyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoate (CID 177291795) is methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(3-formyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(3-formyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(3-formyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoate is COC(=O)[C@H](Cc1cccc2c(-c3c(OC)ccc(C=O)c3OC)cccc12)NC(=O)c1c(C)cccc1F.
What is the InChIKey of methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(3-formyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoate?
The InChIKey is QFBHYBLQYMAIKD-VWLOTQADSA-N. The full InChI is InChI=1S/C31H28FNO6/c1-18-8-5-13-24(32)27(18)30(35)33-25(31(36)39-4)16-19-9-6-11-22-21(19)10-7-12-23(22)28-26(37-2)15-14-20(17-34)29(28)38-3/h5-15,17,25H,16H2,1-4H3,(H,33,35)/t25-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(3-formyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoate?
methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(3-formyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoate has a molecular weight of 529.56 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(3-formyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoate is sourced from PubChem (CID 177291795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).