(2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-1-benzofuran-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid

C36H38N2O5 — CID 146476617

IUPAC(2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-1-benzofuran-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
SMILESCc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2c(OCc3cccc(C)c3)ccc3ccoc23)c1
InChIInChI=1S/C36H38N2O5/c1-25-7-5-9-27(19-25)23-42-33-12-4-3-11-30(33)21-38(17-15-32(37)36(39)40)22-31-34(14-13-29-16-18-41-35(29)31)43-24-28-10-6-8-26(2)20-28/h3-14,16,18-20,32H,15,17,21-24,37H2,1-2H3,(H,39,40)/t32-/m0/s1
InChIKeyFCKUDJLRFGSJKJ-YTTGMZPUSA-N
MW578.71 g/mol
LogP7.01
Rot. Bonds14

About (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-1-benzofuran-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid

(2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-1-benzofuran-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid (PubChem CID 146476617) has the molecular formula C36H38N2O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-1-benzofuran-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-1-benzofuran-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
PubChem CID146476617
Molecular FormulaC36H38N2O5
Molecular Weight578.71 g/mol
Exact Mass578.28
IUPAC Name(2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-1-benzofuran-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
SMILESCc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2c(OCc3cccc(C)c3)ccc3ccoc23)c1
InChIInChI=1S/C36H38N2O5/c1-25-7-5-9-27(19-25)23-42-33-12-4-3-11-30(33)21-38(17-15-32(37)36(39)40)22-31-34(14-13-29-16-18-41-35(29)31)43-24-28-10-6-8-26(2)20-28/h3-14,16,18-20,32H,15,17,21-24,37H2,1-2H3,(H,39,40)/t32-/m0/s1
InChIKeyFCKUDJLRFGSJKJ-YTTGMZPUSA-N
XLogP7.01
TPSA98.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-4-[[2-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 146476522
(2S)-2-amino-4-[[5-(difluoromethyl)-2-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 153465628
(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid
CID 170716882
(2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 146476630
(2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 127036014
(2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid
CID 155922207
2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 155391074
(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[1-[(3-methylphenyl)methyl]indol-3-yl]amino]butanoic acid
CID 146476585
2-amino-4-[[4-[(3-methylphenyl)methoxy]-7,7a-dihydro-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanamide
CID 142372897
2-[2-[dibenzothiophen-4-ylmethyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]ethyl]-3-methylbutanoic acid
CID 170716843
(2R)-2-amino-4-[bis[(2-pyridin-2-yloxyphenyl)methyl]amino]butanoic acid
CID 155922197
(2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid
CID 127035812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-1-benzofuran-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-1-benzofuran-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid (CID 146476617) is (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-1-benzofuran-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-1-benzofuran-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-1-benzofuran-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid is Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2c(OCc3cccc(C)c3)ccc3ccoc23)c1.
What is the InChIKey of (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-1-benzofuran-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid?
The InChIKey is FCKUDJLRFGSJKJ-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H38N2O5/c1-25-7-5-9-27(19-25)23-42-33-12-4-3-11-30(33)21-38(17-15-32(37)36(39)40)22-31-34(14-13-29-16-18-41-35(29)31)43-24-28-10-6-8-26(2)20-28/h3-14,16,18-20,32H,15,17,21-24,37H2,1-2H3,(H,39,40)/t32-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-1-benzofuran-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid?
(2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-1-benzofuran-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid has a molecular weight of 578.71 g/mol, XLogP of 7.01, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-1-benzofuran-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 146476617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).