methyl 2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]acetate

C26H34N2O5 — CID 162676440

IUPACmethyl 2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCC(=O)OC)cc1
InChIInChI=1S/C26H34N2O5/c1-5-9-18(2)17-33-22-14-12-21(13-15-22)24(26(31)27-16-23(29)32-4)28-25(30)19(3)20-10-7-6-8-11-20/h6-8,10-15,18-19,24H,5,9,16-17H2,1-4H3,(H,27,31)(H,28,30)/t18?,19-,24+/m0/s1
InChIKeyFBEDDWXXMORISH-OZOSHOQESA-N
MW454.57 g/mol
LogP3.75
Rot. Bonds12

About methyl 2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]acetate

methyl 2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]acetate (PubChem CID 162676440) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]acetate
PubChem CID162676440
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Namemethyl 2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCC(=O)OC)cc1
InChIInChI=1S/C26H34N2O5/c1-5-9-18(2)17-33-22-14-12-21(13-15-22)24(26(31)27-16-23(29)32-4)28-25(30)19(3)20-10-7-6-8-11-20/h6-8,10-15,18-19,24H,5,9,16-17H2,1-4H3,(H,27,31)(H,28,30)/t18?,19-,24+/m0/s1
InChIKeyFBEDDWXXMORISH-OZOSHOQESA-N
XLogP3.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

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CID 11526696
(2S,5R)-5-(4-((2-Fluorophenyl)methoxy)phenyl)-2-pyrrolidinecarboxamide
CID 16046068
Tiropramide
CID 42262
PD-173212
CID 9916734
N-[1-(4-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 2877039
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CID 10517190
Tetrahydroisoquinoline-based macrocyclic inhibitor 21
CID 11535163
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]amino}pentanamide
CID 23648304
(2~{S})-3-methyl-2-[(4-octoxyphenyl)carbonylamino]butanoic acid
CID 90896292
(2~{S})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid
CID 134179072
tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11306502
(6S,9R,12R)-6-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 11526745

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]acetate (CID 162676440) is methyl 2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]acetate is CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCC(=O)OC)cc1.
What is the InChIKey of methyl 2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]acetate?
The InChIKey is FBEDDWXXMORISH-OZOSHOQESA-N. The full InChI is InChI=1S/C26H34N2O5/c1-5-9-18(2)17-33-22-14-12-21(13-15-22)24(26(31)27-16-23(29)32-4)28-25(30)19(3)20-10-7-6-8-11-20/h6-8,10-15,18-19,24H,5,9,16-17H2,1-4H3,(H,27,31)(H,28,30)/t18?,19-,24+/m0/s1.
What are the key properties of methyl 2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]acetate?
methyl 2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]acetate has a molecular weight of 454.57 g/mol, XLogP of 3.75, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 162676440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).