methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate

C27H22FNO4 — CID 69207172

IUPACmethyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)NC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C27H22FNO4/c1-33-27(32)24(14-17-6-8-18(9-7-17)19-10-12-22(28)13-11-19)29-26(31)23-15-20-4-2-3-5-21(20)16-25(23)30/h2-13,15-16,24,30H,14H2,1H3,(H,29,31)/t24-/m0/s1
InChIKeyDTSHPNLVWBTSIL-DEOSSOPVSA-N
MW443.47 g/mol
LogP4.87
Rot. Bonds6

About methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate

methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate (PubChem CID 69207172) has the molecular formula C27H22FNO4 and a molecular weight of 443.47 g/mol. Its IUPAC name is methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate
PubChem CID69207172
Molecular FormulaC27H22FNO4
Molecular Weight443.47 g/mol
Exact Mass443.15
IUPAC Namemethyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)NC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C27H22FNO4/c1-33-27(32)24(14-17-6-8-18(9-7-17)19-10-12-22(28)13-11-19)29-26(31)23-15-20-4-2-3-5-21(20)16-25(23)30/h2-13,15-16,24,30H,14H2,1H3,(H,29,31)/t24-/m0/s1
InChIKeyDTSHPNLVWBTSIL-DEOSSOPVSA-N
XLogP4.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 69207158
methyl (2S)-2-[[2-hydroxy-5-(3-hydroxy-4-methoxyphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 142862263
methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 69208822
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 58717845
methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717817
methyl 2-[[5-(4-aminobutoxy)-3-hydroxynaphthalene-2-carbonyl]amino]-3-phenylpropanoate
CID 22094893
[4-[2-[(2-fluorobenzoyl)amino]-3-methoxy-3-oxopropyl]phenyl] 2-fluorobenzoate
CID 531419
methyl 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 59852555
methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate
CID 68667835
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717761

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate (CID 69207172) is methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)NC(=O)c1cc2ccccc2cc1O.
What is the InChIKey of methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate?
The InChIKey is DTSHPNLVWBTSIL-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22FNO4/c1-33-27(32)24(14-17-6-8-18(9-7-17)19-10-12-22(28)13-11-19)29-26(31)23-15-20-4-2-3-5-21(20)16-25(23)30/h2-13,15-16,24,30H,14H2,1H3,(H,29,31)/t24-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate?
methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate has a molecular weight of 443.47 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate is sourced from PubChem (CID 69207172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).