methyl (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoate

C22H23N3O4 — CID 138657696

IUPACmethyl (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoate
SMILESCOC(=O)[C@@H](N)CCC(=O)Nc1ccc(Oc2ccc(-n3cccc3)cc2)cc1
InChIInChI=1S/C22H23N3O4/c1-28-22(27)20(23)12-13-21(26)24-16-4-8-18(9-5-16)29-19-10-6-17(7-11-19)25-14-2-3-15-25/h2-11,14-15,20H,12-13,23H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyXNQHFTPINLWFIU-FQEVSTJZSA-N
MW393.44 g/mol
LogP3.49
Rot. Bonds8

About methyl (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoate

methyl (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoate (PubChem CID 138657696) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoate
PubChem CID138657696
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Namemethyl (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoate
SMILESCOC(=O)[C@@H](N)CCC(=O)Nc1ccc(Oc2ccc(-n3cccc3)cc2)cc1
InChIInChI=1S/C22H23N3O4/c1-28-22(27)20(23)12-13-21(26)24-16-4-8-18(9-5-16)29-19-10-6-17(7-11-19)25-14-2-3-15-25/h2-11,14-15,20H,12-13,23H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyXNQHFTPINLWFIU-FQEVSTJZSA-N
XLogP3.49
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-amino-5-(4-benzylanilino)-5-oxopentanoate
CID 157440518
3-methyl-N-(4-pyrrol-1-ylphenyl)butanamide
CID 110726327
(2S)-2-amino-N'-[4-(3-methylphenoxy)phenyl]pentanediamide
CID 24901626
4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid
CID 110471076
2-amino-N'-[4-[4-(furan-3-yl)phenoxy]phenyl]pentanediamide
CID 74349720
4,5-diamino-N-(4-phenoxyphenyl)pentanamide
CID 74349728
methyl (2S)-2-amino-5-(3-hydroxyanilino)-5-oxopentanoate
CID 10705950
3-amino-6-oxo-6-(4-phenoxyanilino)hexanoic acid
CID 74349721
methyl N-(4-pyrrol-1-ylphenyl)carbamate
CID 110726346
methyl (2S)-2-amino-8-anilino-8-oxooctanoate
CID 140522096
N-(4-methoxyphenyl)-4-[[2-(4-pyrrol-1-ylphenyl)acetyl]amino]benzamide
CID 31910662
1,1-bis(2-methylpropyl)-3-(4-pyrrol-1-ylphenyl)urea
CID 108886840

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoate?
The IUPAC name of methyl (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoate (CID 138657696) is methyl (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoate.
What is the SMILES notation for methyl (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoate?
The canonical SMILES for methyl (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoate is COC(=O)[C@@H](N)CCC(=O)Nc1ccc(Oc2ccc(-n3cccc3)cc2)cc1.
What is the InChIKey of methyl (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoate?
The InChIKey is XNQHFTPINLWFIU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-28-22(27)20(23)12-13-21(26)24-16-4-8-18(9-5-16)29-19-10-6-17(7-11-19)25-14-2-3-15-25/h2-11,14-15,20H,12-13,23H2,1H3,(H,24,26)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoate?
methyl (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoate has a molecular weight of 393.44 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoate is sourced from PubChem (CID 138657696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).