(2S)-2-amino-4-[[4-[(3-methylphenyl)methoxy]-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1,3-benzodioxol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1H-indol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid

C106H115N7O16 — CID 157424399

IUPAC(2S)-2-amino-4-[[4-[(3-methylphenyl)methoxy]-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1,3-benzodioxol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1H-indol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
SMILESCc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2c(OCc3cccc(C)c3)ccc3[nH]ccc23)c1.Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2c(OCc3cccc(C)c3)ccc3c2OCO3)c1.Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccc3c(c2OCc2cccc(C)c2)OCO3)c1
InChIInChI=1S/C36H39N3O4.2C35H38N2O6/c1-25-7-5-9-27(19-25)23-42-34-12-4-3-11-29(34)21-39(18-16-32(37)36(40)41)22-31-30-15-17-38-33(30)13-14-35(31)43-24-28-10-6-8-26(2)20-28;1-24-7-5-9-26(17-24)21-40-31-12-4-3-11-28(31)19-37(16-15-30(36)35(38)39)20-29-32(13-14-33-34(29)43-23-42-33)41-22-27-10-6-8-25(2)18-27;1-24-7-5-9-26(17-24)21-40-31-12-4-3-11-28(31)19-37(16-15-30(36)35(38)39)20-29-13-14-32-34(43-23-42-32)33(29)41-22-27-10-6-8-25(2)18-27/h3-15,17,19-20,32,38H,16,18,21-24,37H2,1-2H3,(H,40,41);2*3-14,17-18,30H,15-16,19-23,36H2,1-2H3,(H,38,39)/t32-;2*30-/m000/s1
InChIKeyBPUFPGUCGSSZQR-WLBQBMIBSA-N
MW1743.12 g/mol
LogP18.74
Rot. Bonds42

About (2S)-2-amino-4-[[4-[(3-methylphenyl)methoxy]-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1,3-benzodioxol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1H-indol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid

(2S)-2-amino-4-[[4-[(3-methylphenyl)methoxy]-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1,3-benzodioxol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1H-indol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid (PubChem CID 157424399) has the molecular formula C106H115N7O16 and a molecular weight of 1743.12 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4-[(3-methylphenyl)methoxy]-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1,3-benzodioxol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1H-indol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4-[(3-methylphenyl)methoxy]-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1,3-benzodioxol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1H-indol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
PubChem CID157424399
Molecular FormulaC106H115N7O16
Molecular Weight1743.12 g/mol
Exact Mass1741.84
IUPAC Name(2S)-2-amino-4-[[4-[(3-methylphenyl)methoxy]-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1,3-benzodioxol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1H-indol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
SMILESCc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2c(OCc3cccc(C)c3)ccc3[nH]ccc23)c1.Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2c(OCc3cccc(C)c3)ccc3c2OCO3)c1.Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccc3c(c2OCc2cccc(C)c2)OCO3)c1
InChIInChI=1S/C36H39N3O4.2C35H38N2O6/c1-25-7-5-9-27(19-25)23-42-34-12-4-3-11-29(34)21-39(18-16-32(37)36(40)41)22-31-30-15-17-38-33(30)13-14-35(31)43-24-28-10-6-8-26(2)20-28;1-24-7-5-9-26(17-24)21-40-31-12-4-3-11-28(31)19-37(16-15-30(36)35(38)39)20-29-32(13-14-33-34(29)43-23-42-33)41-22-27-10-6-8-25(2)18-27;1-24-7-5-9-26(17-24)21-40-31-12-4-3-11-28(31)19-37(16-15-30(36)35(38)39)20-29-13-14-32-34(43-23-42-32)33(29)41-22-27-10-6-8-25(2)18-27/h3-15,17,19-20,32,38H,16,18,21-24,37H2,1-2H3,(H,40,41);2*3-14,17-18,30H,15-16,19-23,36H2,1-2H3,(H,38,39)/t32-;2*30-/m000/s1
InChIKeyBPUFPGUCGSSZQR-WLBQBMIBSA-N
XLogP18.74
TPSA307.77 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds42
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001743.12
LogP ≤ 518.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze (2S)-2-amino-4-[[4-[(3-methylphenyl)methoxy]-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1,3-benzodioxol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1H-indol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid with MolForge

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Related Compounds

[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(1H-indol-3-yl)acetate
CID 12073723
(5S,5aS,8aR,9R)-5-(1H-indol-4-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 155513844
(5S,5aS,8aR,9R)-5-(1H-indol-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 155516526
(5S,5aS,8aR,9R)-5-(1H-indol-5-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 155525296
(5R,5aR,8aR,9S)-9-[5-[(4-tert-butylphenyl)methoxy]-1H-indol-3-yl]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one
CID 164616301
[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] 4-(1H-indol-3-yl)butanoate
CID 44247920
[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(1H-indol-6-yl)acetate
CID 171345346
(5R,5aS,8aR,9R)-5-(1H-indol-3-ylmethylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 172471582
(5S,5aS,8aR,9R)-5-[(5-fluoro-1H-indol-3-yl)methylamino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 72708658
(5S,5aR,8aR,9R)-5-[2-[2-[2-[(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl)oxy]ethoxy]ethoxy]ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 60069300
[7-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-12-[4-[3-(1H-indol-3-yl)propanoyloxy]-3-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,14,16,18-heptaen-17-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 89126923
3-[9-(1H-indol-5-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-ol
CID 91592034

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[4-[(3-methylphenyl)methoxy]-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1,3-benzodioxol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1H-indol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4-[(3-methylphenyl)methoxy]-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1,3-benzodioxol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1H-indol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid (CID 157424399) is (2S)-2-amino-4-[[4-[(3-methylphenyl)methoxy]-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1,3-benzodioxol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1H-indol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4-[(3-methylphenyl)methoxy]-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1,3-benzodioxol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1H-indol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4-[(3-methylphenyl)methoxy]-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1,3-benzodioxol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1H-indol-4-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)ccc3[nH]ccc23)c1.Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2c(OCc3cccc(C)c3)ccc3c2OCO3)c1.Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccc3c(c2OCc2cccc(C)c2)OCO3)c1.
What is the InChIKey of (2S)-2-amino-4-[[4-[(3-methylphenyl)methoxy]-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1,3-benzodioxol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1H-indol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid?
The InChIKey is BPUFPGUCGSSZQR-WLBQBMIBSA-N. The full InChI is InChI=1S/C36H39N3O4.2C35H38N2O6/c1-25-7-5-9-27(19-25)23-42-34-12-4-3-11-29(34)21-39(18-16-32(37)36(40)41)22-31-30-15-17-38-33(30)13-14-35(31)43-24-28-10-6-8-26(2)20-28;1-24-7-5-9-26(17-24)21-40-31-12-4-3-11-28(31)19-37(16-15-30(36)35(38)39)20-29-32(13-14-33-34(29)43-23-42-33)41-22-27-10-6-8-25(2)18-27;1-24-7-5-9-26(17-24)21-40-31-12-4-3-11-28(31)19-37(16-15-30(36)35(38)39)20-29-13-14-32-34(43-23-42-32)33(29)41-22-27-10-6-8-25(2)18-27/h3-15,17,19-20,32,38H,16,18,21-24,37H2,1-2H3,(H,40,41);2*3-14,17-18,30H,15-16,19-23,36H2,1-2H3,(H,38,39)/t32-;2*30-/m000/s1.
What are the key properties of (2S)-2-amino-4-[[4-[(3-methylphenyl)methoxy]-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1,3-benzodioxol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1H-indol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid?
(2S)-2-amino-4-[[4-[(3-methylphenyl)methoxy]-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1,3-benzodioxol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1H-indol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid has a molecular weight of 1743.12 g/mol, XLogP of 18.74, 42 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[4-[(3-methylphenyl)methoxy]-1,3-benzodioxol-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1,3-benzodioxol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-1H-indol-4-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 157424399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).