methyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate

C28H30N2O5 — CID 41263642

IUPACmethyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H30N2O5/c1-34-28(33)25(19-21-9-4-2-5-10-21)30-27(32)14-8-13-26(31)29-23-15-17-24(18-16-23)35-20-22-11-6-3-7-12-22/h2-7,9-12,15-18,25H,8,13-14,19-20H2,1H3,(H,29,31)(H,30,32)/t25-/m0/s1
InChIKeyWCDVZAXDIICFKB-VWLOTQADSA-N
MW474.56 g/mol
LogP4.27
Rot. Bonds12

About methyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate (PubChem CID 41263642) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is methyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate
PubChem CID41263642
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Namemethyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H30N2O5/c1-34-28(33)25(19-21-9-4-2-5-10-21)30-27(32)14-8-13-26(31)29-23-15-17-24(18-16-23)35-20-22-11-6-3-7-12-22/h2-7,9-12,15-18,25H,8,13-14,19-20H2,1H3,(H,29,31)(H,30,32)/t25-/m0/s1
InChIKeyWCDVZAXDIICFKB-VWLOTQADSA-N
XLogP4.27
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyanilino)pentanoate
CID 134599557
methyl (2R)-3-phenyl-2-(5-phenylmethoxypentanoylamino)propanoate
CID 170714052
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
[4-oxo-4-(4-phenylmethoxyanilino)butyl]azanium
CID 42149432
methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate
CID 28638020
methyl (2S)-2-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenoxy]butanoylamino]-3-phenylpropanoate
CID 90211862
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
N'-(4-phenylbutan-2-yl)-N-(4-phenylmethoxyphenyl)butanediamide
CID 3886126

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate (CID 41263642) is methyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate?
The InChIKey is WCDVZAXDIICFKB-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-34-28(33)25(19-21-9-4-2-5-10-21)30-27(32)14-8-13-26(31)29-23-15-17-24(18-16-23)35-20-22-11-6-3-7-12-22/h2-7,9-12,15-18,25H,8,13-14,19-20H2,1H3,(H,29,31)(H,30,32)/t25-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate has a molecular weight of 474.56 g/mol, XLogP of 4.27, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 41263642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).