(2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid

C29H26N2O3 — CID 51987484

IUPAC(2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1c(OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C29H26N2O3/c32-29(33)27(16-22-17-30-26-13-7-6-12-24(22)26)31-18-25-23-11-5-4-10-21(23)14-15-28(25)34-19-20-8-2-1-3-9-20/h1-15,17,27,30-31H,16,18-19H2,(H,32,33)/t27-/m0/s1
InChIKeySJWDEWIVPLSWMZ-MHZLTWQESA-N
MW450.54 g/mol
LogP5.69
Rot. Bonds9

About (2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid (PubChem CID 51987484) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid
PubChem CID51987484
Molecular FormulaC29H26N2O3
Molecular Weight450.54 g/mol
Exact Mass450.19
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1c(OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C29H26N2O3/c32-29(33)27(16-22-17-30-26-13-7-6-12-24(22)26)31-18-25-23-11-5-4-10-21(23)14-15-28(25)34-19-20-8-2-1-3-9-20/h1-15,17,27,30-31H,16,18-19H2,(H,32,33)/t27-/m0/s1
InChIKeySJWDEWIVPLSWMZ-MHZLTWQESA-N
XLogP5.69
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-[(3-chlorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51992328
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
(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)-3-(1H-indol-3-yl)-2-[[2-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 51990543
(2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987628
(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987410
(2R)-2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51993692
2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 17213314
(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
CID 51997757
3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid
CID 88772497
(2R)-3-(1H-indol-3-yl)-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 51993170

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid (CID 51987484) is (2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1c(OCc2ccccc2)ccc2ccccc12.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid?
The InChIKey is SJWDEWIVPLSWMZ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H26N2O3/c32-29(33)27(16-22-17-30-26-13-7-6-12-24(22)26)31-18-25-23-11-5-4-10-21(23)14-15-28(25)34-19-20-8-2-1-3-9-20/h1-15,17,27,30-31H,16,18-19H2,(H,32,33)/t27-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid has a molecular weight of 450.54 g/mol, XLogP of 5.69, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[(2-phenylmethoxynaphthalen-1-yl)methylamino]propanoic acid is sourced from PubChem (CID 51987484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).