(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C21H22N2O4 — CID 1078077

IUPAC(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1ccc(C)c(OCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIInChI=1S/C21H22N2O4/c1-13-7-8-14(2)19(9-13)27-12-20(24)23-18(21(25)26)10-15-11-22-17-6-4-3-5-16(15)17/h3-9,11,18,22H,10,12H2,1-2H3,(H,23,24)(H,25,26)/t18-/m1/s1
InChIKeyXARTUSSXSHKXQV-GOSISDBHSA-N
MW366.42 g/mol
LogP2.98
Rot. Bonds7

About (2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 1078077) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID1078077
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1ccc(C)c(OCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIInChI=1S/C21H22N2O4/c1-13-7-8-14(2)19(9-13)27-12-20(24)23-18(21(25)26)10-15-11-22-17-6-4-3-5-16(15)17/h3-9,11,18,22H,10,12H2,1-2H3,(H,23,24)(H,25,26)/t18-/m1/s1
InChIKeyXARTUSSXSHKXQV-GOSISDBHSA-N
XLogP2.98
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 17459454
(2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096141
(2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45339892
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 7232561
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2R)-3-(1H-indol-3-yl)-2-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 6958099
3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid
CID 53263905
2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19176877
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate
CID 6972941
(2R)-3-(1H-indol-3-yl)-2-[2-(4-methylphenoxy)ethylcarbamoylamino]propanoic acid
CID 51519410

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 1078077) is (2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is Cc1ccc(C)c(OCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c1.
What is the InChIKey of (2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is XARTUSSXSHKXQV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-7-8-14(2)19(9-13)27-12-20(24)23-18(21(25)26)10-15-11-22-17-6-4-3-5-16(15)17/h3-9,11,18,22H,10,12H2,1-2H3,(H,23,24)(H,25,26)/t18-/m1/s1.
What are the key properties of (2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 366.42 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 1078077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).