(2S)-2-amino-4-[[6-[(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]-2,3-dihydro-1-benzofuran-6-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid

C108H117N7O15 — CID 159078574

IUPAC(2S)-2-amino-4-[[6-[(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]-2,3-dihydro-1-benzofuran-6-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid
SMILESCc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2c(OCc3cccc(C)c3)ccc3cccnc23)c1.Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2cc3c(cc2OCc2cccc(C)c2)CCO3)c1.Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2cc3c(cc2OCc2cccc(C)c2)OCO3)c1
InChIInChI=1S/C37H39N3O4.C36H40N2O5.C35H38N2O6/c1-26-8-5-10-28(20-26)24-43-34-14-4-3-12-31(34)22-40(19-17-33(38)37(41)42)23-32-35(16-15-30-13-7-18-39-36(30)32)44-25-29-11-6-9-27(2)21-29;1-25-7-5-9-27(17-25)23-42-33-12-4-3-11-30(33)21-38(15-13-32(37)36(39)40)22-31-20-34-29(14-16-41-34)19-35(31)43-24-28-10-6-8-26(2)18-28;1-24-7-5-9-26(15-24)21-40-31-12-4-3-11-28(31)19-37(14-13-30(36)35(38)39)20-29-17-33-34(43-23-42-33)18-32(29)41-22-27-10-6-8-25(2)16-27/h3-16,18,20-21,33H,17,19,22-25,38H2,1-2H3,(H,41,42);3-12,17-20,32H,13-16,21-24,37H2,1-2H3,(H,39,40);3-12,15-18,30H,13-14,19-23,36H2,1-2H3,(H,38,39)/t33-;32-;30-/m000/s1
InChIKeyKAOIPXBZDXWDLQ-RXTRVCGPSA-N
MW1753.16 g/mol
LogP19.01
Rot. Bonds42

About (2S)-2-amino-4-[[6-[(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]-2,3-dihydro-1-benzofuran-6-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid

(2S)-2-amino-4-[[6-[(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]-2,3-dihydro-1-benzofuran-6-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid (PubChem CID 159078574) has the molecular formula C108H117N7O15 and a molecular weight of 1753.16 g/mol. Its IUPAC name is (2S)-2-amino-4-[[6-[(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]-2,3-dihydro-1-benzofuran-6-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[6-[(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]-2,3-dihydro-1-benzofuran-6-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid
PubChem CID159078574
Molecular FormulaC108H117N7O15
Molecular Weight1753.16 g/mol
Exact Mass1751.86
IUPAC Name(2S)-2-amino-4-[[6-[(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]-2,3-dihydro-1-benzofuran-6-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid
SMILESCc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2c(OCc3cccc(C)c3)ccc3cccnc23)c1.Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2cc3c(cc2OCc2cccc(C)c2)CCO3)c1.Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2cc3c(cc2OCc2cccc(C)c2)OCO3)c1
InChIInChI=1S/C37H39N3O4.C36H40N2O5.C35H38N2O6/c1-26-8-5-10-28(20-26)24-43-34-14-4-3-12-31(34)22-40(19-17-33(38)37(41)42)23-32-35(16-15-30-13-7-18-39-36(30)32)44-25-29-11-6-9-27(2)21-29;1-25-7-5-9-27(17-25)23-42-33-12-4-3-11-30(33)21-38(15-13-32(37)36(39)40)22-31-20-34-29(14-16-41-34)19-35(31)43-24-28-10-6-8-26(2)18-28;1-24-7-5-9-26(15-24)21-40-31-12-4-3-11-28(31)19-37(14-13-30(36)35(38)39)20-29-17-33-34(43-23-42-33)18-32(29)41-22-27-10-6-8-25(2)16-27/h3-16,18,20-21,33H,17,19,22-25,38H2,1-2H3,(H,41,42);3-12,17-20,32H,13-16,21-24,37H2,1-2H3,(H,39,40);3-12,15-18,30H,13-14,19-23,36H2,1-2H3,(H,38,39)/t33-;32-;30-/m000/s1
InChIKeyKAOIPXBZDXWDLQ-RXTRVCGPSA-N
XLogP19.01
TPSA295.64 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds42
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001753.16
LogP ≤ 519.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze (2S)-2-amino-4-[[6-[(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]-2,3-dihydro-1-benzofuran-6-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid with MolForge

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)-4-quinolyl]propane-1,3-diamine
CID 56593656
6-(1,3-Benzodioxol-5-yl)-4-[5-[[8-[5-(diethylamino)pentoxy]isoquinolin-6-yl]oxymethyl-ethylamino]pentylamino]naphthalen-2-ol
CID 70902265
4-[[7-(7-Methoxy-1,3-benzodioxol-5-yl)quinolin-5-yl]oxymethyl]pyrrolidin-2-one
CID 144516296
(3R)-3-[[7-(7-methoxy-1,3-benzodioxol-5-yl)quinolin-5-yl]oxymethyl]-4-(methylamino)butanal
CID 144922946
(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid
CID 146476558
(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
(2S)-2-amino-4-[[5-[(3-methylphenyl)methoxy]-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-3,4-dihydro-2H-chromen-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[7-[(3-methylphenyl)methoxy]isoquinolin-8-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 157605790
N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine;N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;3-[(3-quinolin-7-yloxypropylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
CID 158839107
(2S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-benzo[h]chromen-4-amine;(2R,4S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-benzo[h]chromen-4-ol;[(2S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-benzo[h]chromen-4-yl] acetate;(2S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromeno[7,8-h]quinolin-4-ol;(2S)-2-(3,4,5-trimethoxyphenyl)-3,4,7,8,9,10-hexahydro-2H-benzo[h]chromen-4-ol;(2S)-2-(3,4,5-trimethoxyphenyl)-2,3,4,7,8,9-hexahydrocyclopenta[h]chromen-4-ol
CID 160170759
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-7-yloxypropan-1-amine;N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-5-yloxypropan-1-amine;N-(6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-ylmethyl)-3-quinolin-7-yloxypropan-1-amine;N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;3-[(3-quinolin-7-yloxypropylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
CID 161193310
(7-butoxy-3-fluoro-8-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate;(1,8-difluoro-6-prop-2-enoyloxynaphthalen-2-yl) prop-2-enoate;[8-hydroxy-6-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate;6-[6-[6-(2-methylprop-2-enoyloxy)hexoxy]naphthalen-2-yl]oxyhexyl 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxymethoxy)naphthalen-1-yl]phenoxy]methyl 2-methylprop-2-enoate;(7-methyl-6-prop-2-enoyloxynaphthalen-2-yl) prop-2-enoate;[4-[(E)-2-(5-prop-2-enoyloxynaphthalen-1-yl)ethenyl]phenyl] prop-2-enoate;[4-(6-prop-2-enoyloxynaphthalen-2-yl)phenyl] prop-2-enoate;(6-prop-2-enoyloxynaphthalen-2-yl) prop-2-enoate;3-[4-(3-prop-2-enoyloxypropoxy)naphthalen-1-yl]oxypropyl prop-2-enoate;(3-prop-2-enoyloxyquinolin-7-yl) prop-2-enoate
CID 162068144
N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine;ethane
CID 162444677

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[6-[(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]-2,3-dihydro-1-benzofuran-6-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[6-[(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]-2,3-dihydro-1-benzofuran-6-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid (CID 159078574) is (2S)-2-amino-4-[[6-[(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]-2,3-dihydro-1-benzofuran-6-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[6-[(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]-2,3-dihydro-1-benzofuran-6-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[6-[(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]-2,3-dihydro-1-benzofuran-6-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid is Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2c(OCc3cccc(C)c3)ccc3cccnc23)c1.Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2cc3c(cc2OCc2cccc(C)c2)CCO3)c1.Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2cc3c(cc2OCc2cccc(C)c2)OCO3)c1.
What is the InChIKey of (2S)-2-amino-4-[[6-[(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]-2,3-dihydro-1-benzofuran-6-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid?
The InChIKey is KAOIPXBZDXWDLQ-RXTRVCGPSA-N. The full InChI is InChI=1S/C37H39N3O4.C36H40N2O5.C35H38N2O6/c1-26-8-5-10-28(20-26)24-43-34-14-4-3-12-31(34)22-40(19-17-33(38)37(41)42)23-32-35(16-15-30-13-7-18-39-36(30)32)44-25-29-11-6-9-27(2)21-29;1-25-7-5-9-27(17-25)23-42-33-12-4-3-11-30(33)21-38(15-13-32(37)36(39)40)22-31-20-34-29(14-16-41-34)19-35(31)43-24-28-10-6-8-26(2)18-28;1-24-7-5-9-26(15-24)21-40-31-12-4-3-11-28(31)19-37(14-13-30(36)35(38)39)20-29-17-33-34(43-23-42-33)18-32(29)41-22-27-10-6-8-25(2)16-27/h3-16,18,20-21,33H,17,19,22-25,38H2,1-2H3,(H,41,42);3-12,17-20,32H,13-16,21-24,37H2,1-2H3,(H,39,40);3-12,15-18,30H,13-14,19-23,36H2,1-2H3,(H,38,39)/t33-;32-;30-/m000/s1.
What are the key properties of (2S)-2-amino-4-[[6-[(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]-2,3-dihydro-1-benzofuran-6-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid?
(2S)-2-amino-4-[[6-[(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]-2,3-dihydro-1-benzofuran-6-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid has a molecular weight of 1753.16 g/mol, XLogP of 19.01, 42 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[6-[(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]-2,3-dihydro-1-benzofuran-6-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid;(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-[[7-[(3-methylphenyl)methoxy]quinolin-8-yl]methyl]amino]butanoic acid is sourced from PubChem (CID 159078574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).