(2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid

C26H26N2O3 — CID 51990543

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
SMILESCc1cccc(COc2ccccc2CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIInChI=1S/C26H26N2O3/c1-18-7-6-8-19(13-18)17-31-25-12-5-2-9-20(25)15-28-24(26(29)30)14-21-16-27-23-11-4-3-10-22(21)23/h2-13,16,24,27-28H,14-15,17H2,1H3,(H,29,30)/t24-/m1/s1
InChIKeyWOMRZJYPTCYSRZ-XMMPIXPASA-N
MW414.51 g/mol
LogP4.84
Rot. Bonds9

About (2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid

(2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid (PubChem CID 51990543) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
PubChem CID51990543
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
SMILESCc1cccc(COc2ccccc2CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIInChI=1S/C26H26N2O3/c1-18-7-6-8-19(13-18)17-31-25-12-5-2-9-20(25)15-28-24(26(29)30)14-21-16-27-23-11-4-3-10-22(21)23/h2-13,16,24,27-28H,14-15,17H2,1H3,(H,29,30)/t24-/m1/s1
InChIKeyWOMRZJYPTCYSRZ-XMMPIXPASA-N
XLogP4.84
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51993692
2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66531425
(2S)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987884
(2R)-2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987886
(2R)-2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51991246
(2R)-3-(1H-indol-3-yl)-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 51993170
(2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
CID 51991063
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
(2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997727
(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51990843
(2R)-2-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51996020
(2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid
CID 51987484

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid (CID 51990543) is (2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid is Cc1cccc(COc2ccccc2CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid?
The InChIKey is WOMRZJYPTCYSRZ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H26N2O3/c1-18-7-6-8-19(13-18)17-31-25-12-5-2-9-20(25)15-28-24(26(29)30)14-21-16-27-23-11-4-3-10-22(21)23/h2-13,16,24,27-28H,14-15,17H2,1H3,(H,29,30)/t24-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid has a molecular weight of 414.51 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 51990543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).