2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid

C32H33ClN2O5 — CID 155391074

IUPAC2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid
SMILESCOc1cccc(COc2ccccc2CN(CCC(N)C(=O)O)Cc2ccccc2Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C32H33ClN2O5/c1-38-28-10-6-7-23(19-28)22-39-30-11-4-2-8-24(30)20-35(18-17-29(34)32(36)37)21-25-9-3-5-12-31(25)40-27-15-13-26(33)14-16-27/h2-16,19,29H,17-18,20-22,34H2,1H3,(H,36,37)
InChIKeyYBUYVGCEJNDBMD-UHFFFAOYSA-N
MW561.08 g/mol
LogP6.52
Rot. Bonds14

About 2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid

2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid (PubChem CID 155391074) has the molecular formula C32H33ClN2O5 and a molecular weight of 561.08 g/mol. Its IUPAC name is 2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid
PubChem CID155391074
Molecular FormulaC32H33ClN2O5
Molecular Weight561.08 g/mol
Exact Mass560.21
IUPAC Name2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid
SMILESCOc1cccc(COc2ccccc2CN(CCC(N)C(=O)O)Cc2ccccc2Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C32H33ClN2O5/c1-38-28-10-6-7-23(19-28)22-39-30-11-4-2-8-24(30)20-35(18-17-29(34)32(36)37)21-25-9-3-5-12-31(25)40-27-15-13-26(33)14-16-27/h2-16,19,29H,17-18,20-22,34H2,1H3,(H,36,37)
InChIKeyYBUYVGCEJNDBMD-UHFFFAOYSA-N
XLogP6.52
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.08
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid
CID 127035812
(2S)-2-amino-4-[[2-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 146476522
(2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid
CID 155922207
(2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 127036014
(2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-1-benzofuran-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 146476617
(2R)-2-amino-4-[bis[(2-pyridin-2-yloxyphenyl)methyl]amino]butanoic acid
CID 155922197
[2-[(3-methoxyphenyl)methoxy]phenyl]methanamine
CID 19627406
(2S)-2-amino-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl-[[2-(2-fluorophenoxy)phenyl]methyl]amino]butanoic acid;N-[(2S)-6-[2-[(4-chlorophenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid;2-(2-fluorophenoxy)benzaldehyde;methane
CID 167602717
N-(5-fluoro-2-phenoxyphenyl)-N-[(5-methoxy-2-phenylmethoxyphenyl)methyl]acetamide
CID 59765851
(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[1-[(3-methylphenyl)methyl]indol-3-yl]amino]butanoic acid
CID 146476585
1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 46007695
4-chloro-2-[(3-methoxyphenyl)methoxy]benzenecarbothioamide
CID 63093520

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid?
The IUPAC name of 2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid (CID 155391074) is 2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid.
What is the SMILES notation for 2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid?
The canonical SMILES for 2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid is COc1cccc(COc2ccccc2CN(CCC(N)C(=O)O)Cc2ccccc2Oc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid?
The InChIKey is YBUYVGCEJNDBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN2O5/c1-38-28-10-6-7-23(19-28)22-39-30-11-4-2-8-24(30)20-35(18-17-29(34)32(36)37)21-25-9-3-5-12-31(25)40-27-15-13-26(33)14-16-27/h2-16,19,29H,17-18,20-22,34H2,1H3,(H,36,37).
What are the key properties of 2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid?
2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid has a molecular weight of 561.08 g/mol, XLogP of 6.52, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 155391074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).