(2R)-3-(1H-indol-3-yl)-2-[2-(4-methylphenoxy)ethylcarbamoylamino]propanoic acid

C21H23N3O4 — CID 51519410

IUPAC(2R)-3-(1H-indol-3-yl)-2-[2-(4-methylphenoxy)ethylcarbamoylamino]propanoic acid
SMILESCc1ccc(OCCNC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C21H23N3O4/c1-14-6-8-16(9-7-14)28-11-10-22-21(27)24-19(20(25)26)12-15-13-23-18-5-3-2-4-17(15)18/h2-9,13,19,23H,10-12H2,1H3,(H,25,26)(H2,22,24,27)/t19-/m1/s1
InChIKeyUEQQJVMAPYLFSO-LJQANCHMSA-N
MW381.43 g/mol
LogP2.85
Rot. Bonds8

About (2R)-3-(1H-indol-3-yl)-2-[2-(4-methylphenoxy)ethylcarbamoylamino]propanoic acid

(2R)-3-(1H-indol-3-yl)-2-[2-(4-methylphenoxy)ethylcarbamoylamino]propanoic acid (PubChem CID 51519410) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[2-(4-methylphenoxy)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[2-(4-methylphenoxy)ethylcarbamoylamino]propanoic acid
PubChem CID51519410
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[2-(4-methylphenoxy)ethylcarbamoylamino]propanoic acid
SMILESCc1ccc(OCCNC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C21H23N3O4/c1-14-6-8-16(9-7-14)28-11-10-22-21(27)24-19(20(25)26)12-15-13-23-18-5-3-2-4-17(15)18/h2-9,13,19,23H,10-12H2,1H3,(H,25,26)(H2,22,24,27)/t19-/m1/s1
InChIKeyUEQQJVMAPYLFSO-LJQANCHMSA-N
XLogP2.85
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid
CID 51519605
2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849696
2-acetamido-3-(1H-indol-3-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 4919452
(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 1078077
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
(2R)-3-(1H-indol-3-yl)-2-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 6958099
3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid
CID 45331741
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 7232561
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 74988650
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 25371790
2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 17213314

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[2-(4-methylphenoxy)ethylcarbamoylamino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[2-(4-methylphenoxy)ethylcarbamoylamino]propanoic acid (CID 51519410) is (2R)-3-(1H-indol-3-yl)-2-[2-(4-methylphenoxy)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[2-(4-methylphenoxy)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[2-(4-methylphenoxy)ethylcarbamoylamino]propanoic acid is Cc1ccc(OCCNC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[2-(4-methylphenoxy)ethylcarbamoylamino]propanoic acid?
The InChIKey is UEQQJVMAPYLFSO-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14-6-8-16(9-7-14)28-11-10-22-21(27)24-19(20(25)26)12-15-13-23-18-5-3-2-4-17(15)18/h2-9,13,19,23H,10-12H2,1H3,(H,25,26)(H2,22,24,27)/t19-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[2-(4-methylphenoxy)ethylcarbamoylamino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[2-(4-methylphenoxy)ethylcarbamoylamino]propanoic acid has a molecular weight of 381.43 g/mol, XLogP of 2.85, 8 rotatable bonds, 4 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-(4-methylphenoxy)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 51519410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).