(2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate

C20H19N2O4- — CID 6972941

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate
SMILESCc1cccc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1
InChIInChI=1S/C20H20N2O4/c1-13-5-4-6-15(9-13)26-12-19(23)22-18(20(24)25)10-14-11-21-17-8-3-2-7-16(14)17/h2-9,11,18,21H,10,12H2,1H3,(H,22,23)(H,24,25)/p-1/t18-/m0/s1
InChIKeyMTRYURFOLOXIIT-SFHVURJKSA-M
MW351.38 g/mol
LogP1.33
Rot. Bonds7

About (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate

(2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate (PubChem CID 6972941) has the molecular formula C20H19N2O4- and a molecular weight of 351.38 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate
PubChem CID6972941
Molecular FormulaC20H19N2O4-
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate
SMILESCc1cccc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1
InChIInChI=1S/C20H20N2O4/c1-13-5-4-6-15(9-13)26-12-19(23)22-18(20(24)25)10-14-11-21-17-8-3-2-7-16(14)17/h2-9,11,18,21H,10,12H2,1H3,(H,22,23)(H,24,25)/p-1/t18-/m0/s1
InChIKeyMTRYURFOLOXIIT-SFHVURJKSA-M
XLogP1.33
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate with MolForge

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Related Compounds

(2R)-3-(1H-indol-3-yl)-2-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 6958099
(2S)-3-(1H-indol-3-yl)-2-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate
CID 6963896
2-(1H-indol-3-yl)-N'-[2-(3-methylphenoxy)acetyl]acetohydrazide
CID 26901683
(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid
CID 53263905
(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 7091278
(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 1078077
(2S)-3-(1H-indol-3-yl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoate
CID 6973504
4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 7310734
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 17459454
(2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate
CID 2564289

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate (CID 6972941) is (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate is Cc1cccc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate?
The InChIKey is MTRYURFOLOXIIT-SFHVURJKSA-M. The full InChI is InChI=1S/C20H20N2O4/c1-13-5-4-6-15(9-13)26-12-19(23)22-18(20(24)25)10-14-11-21-17-8-3-2-7-16(14)17/h2-9,11,18,21H,10,12H2,1H3,(H,22,23)(H,24,25)/p-1/t18-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate?
(2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate has a molecular weight of 351.38 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate is sourced from PubChem (CID 6972941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).