methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate

C28H28FN3O7 — CID 46879179

IUPACmethyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C28H28FN3O7/c1-39-28(38)24(15-18-4-12-22(34)13-5-18)31-25(35)16-30-27(37)23(14-17-2-10-21(33)11-3-17)32-26(36)19-6-8-20(29)9-7-19/h2-13,23-24,33-34H,14-16H2,1H3,(H,30,37)(H,31,35)(H,32,36)/t23-,24-/m0/s1
InChIKeyDESKWIHZLVDWMR-ZEQRLZLVSA-N
MW537.54 g/mol
LogP1.59
Rot. Bonds11

About methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate

methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 46879179) has the molecular formula C28H28FN3O7 and a molecular weight of 537.54 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID46879179
Molecular FormulaC28H28FN3O7
Molecular Weight537.54 g/mol
Exact Mass537.19
IUPAC Namemethyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C28H28FN3O7/c1-39-28(38)24(15-18-4-12-22(34)13-5-18)31-25(35)16-30-27(37)23(14-17-2-10-21(33)11-3-17)32-26(36)19-6-8-20(29)9-7-19/h2-13,23-24,33-34H,14-16H2,1H3,(H,30,37)(H,31,35)(H,32,36)/t23-,24-/m0/s1
InChIKeyDESKWIHZLVDWMR-ZEQRLZLVSA-N
XLogP1.59
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 108807043
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl 3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate
CID 108799703
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[4-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 167312400
(2S)-2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54193828
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
methyl 3-(4-hydroxyphenyl)-2-[[2-[2-(phenylmethoxycarbonylamino)pentanoylamino]acetyl]amino]propanoate
CID 4603976
(2S)-N-[2-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[3-(4-fluorophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanamide
CID 46879121
methyl (2R)-2-[[2-(benzylamino)acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 69416606
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 46879179) is methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1.
What is the InChIKey of methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is DESKWIHZLVDWMR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H28FN3O7/c1-39-28(38)24(15-18-4-12-22(34)13-5-18)31-25(35)16-30-27(37)23(14-17-2-10-21(33)11-3-17)32-26(36)19-6-8-20(29)9-7-19/h2-13,23-24,33-34H,14-16H2,1H3,(H,30,37)(H,31,35)(H,32,36)/t23-,24-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate?
methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 537.54 g/mol, XLogP of 1.59, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 46879179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).