methyl 3-(4-hydroxyphenyl)-2-[[2-[2-(phenylmethoxycarbonylamino)pentanoylamino]acetyl]amino]propanoate

C25H31N3O7 — CID 4603976

IUPACmethyl 3-(4-hydroxyphenyl)-2-[[2-[2-(phenylmethoxycarbonylamino)pentanoylamino]acetyl]amino]propanoate
SMILESCCCC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C25H31N3O7/c1-3-7-20(28-25(33)35-16-18-8-5-4-6-9-18)23(31)26-15-22(30)27-21(24(32)34-2)14-17-10-12-19(29)13-11-17/h4-6,8-13,20-21,29H,3,7,14-16H2,1-2H3,(H,26,31)(H,27,30)(H,28,33)
InChIKeyHUEUSTIZASHWNO-UHFFFAOYSA-N
MW485.54 g/mol
LogP1.80
Rot. Bonds12

About methyl 3-(4-hydroxyphenyl)-2-[[2-[2-(phenylmethoxycarbonylamino)pentanoylamino]acetyl]amino]propanoate

methyl 3-(4-hydroxyphenyl)-2-[[2-[2-(phenylmethoxycarbonylamino)pentanoylamino]acetyl]amino]propanoate (PubChem CID 4603976) has the molecular formula C25H31N3O7 and a molecular weight of 485.54 g/mol. Its IUPAC name is methyl 3-(4-hydroxyphenyl)-2-[[2-[2-(phenylmethoxycarbonylamino)pentanoylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxyphenyl)-2-[[2-[2-(phenylmethoxycarbonylamino)pentanoylamino]acetyl]amino]propanoate
PubChem CID4603976
Molecular FormulaC25H31N3O7
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Namemethyl 3-(4-hydroxyphenyl)-2-[[2-[2-(phenylmethoxycarbonylamino)pentanoylamino]acetyl]amino]propanoate
SMILESCCCC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C25H31N3O7/c1-3-7-20(28-25(33)35-16-18-8-5-4-6-9-18)23(31)26-15-22(30)27-21(24(32)34-2)14-17-10-12-19(29)13-11-17/h4-6,8-13,20-21,29H,3,7,14-16H2,1-2H3,(H,26,31)(H,27,30)(H,28,33)
InChIKeyHUEUSTIZASHWNO-UHFFFAOYSA-N
XLogP1.80
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 3-(4-hydroxyphenyl)-2-[[2-[2-(phenylmethoxycarbonylamino)pentanoylamino]acetyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 92643508
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 25426727
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate
CID 10484818
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hexanoate
CID 54442940
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 44725016
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 45049943
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxyphenyl)-2-[[2-[2-(phenylmethoxycarbonylamino)pentanoylamino]acetyl]amino]propanoate?
The IUPAC name of methyl 3-(4-hydroxyphenyl)-2-[[2-[2-(phenylmethoxycarbonylamino)pentanoylamino]acetyl]amino]propanoate (CID 4603976) is methyl 3-(4-hydroxyphenyl)-2-[[2-[2-(phenylmethoxycarbonylamino)pentanoylamino]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-hydroxyphenyl)-2-[[2-[2-(phenylmethoxycarbonylamino)pentanoylamino]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-hydroxyphenyl)-2-[[2-[2-(phenylmethoxycarbonylamino)pentanoylamino]acetyl]amino]propanoate is CCCC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)OC.
What is the InChIKey of methyl 3-(4-hydroxyphenyl)-2-[[2-[2-(phenylmethoxycarbonylamino)pentanoylamino]acetyl]amino]propanoate?
The InChIKey is HUEUSTIZASHWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O7/c1-3-7-20(28-25(33)35-16-18-8-5-4-6-9-18)23(31)26-15-22(30)27-21(24(32)34-2)14-17-10-12-19(29)13-11-17/h4-6,8-13,20-21,29H,3,7,14-16H2,1-2H3,(H,26,31)(H,27,30)(H,28,33).
What are the key properties of methyl 3-(4-hydroxyphenyl)-2-[[2-[2-(phenylmethoxycarbonylamino)pentanoylamino]acetyl]amino]propanoate?
methyl 3-(4-hydroxyphenyl)-2-[[2-[2-(phenylmethoxycarbonylamino)pentanoylamino]acetyl]amino]propanoate has a molecular weight of 485.54 g/mol, XLogP of 1.80, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxyphenyl)-2-[[2-[2-(phenylmethoxycarbonylamino)pentanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 4603976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).