(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C23H26N2O4 — CID 7232561

IUPAC(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)(C)c1ccc(OCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C23H26N2O4/c1-23(2,3)16-8-10-17(11-9-16)29-14-21(26)25-20(22(27)28)12-15-13-24-19-7-5-4-6-18(15)19/h4-11,13,20,24H,12,14H2,1-3H3,(H,25,26)(H,27,28)/t20-/m1/s1
InChIKeyIEVYXYUHJVJZDW-HXUWFJFHSA-N
MW394.47 g/mol
LogP3.66
Rot. Bonds7

About (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 7232561) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID7232561
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)(C)c1ccc(OCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C23H26N2O4/c1-23(2,3)16-8-10-17(11-9-16)29-14-21(26)25-20(22(27)28)12-15-13-24-19-7-5-4-6-18(15)19/h4-11,13,20,24H,12,14H2,1-3H3,(H,25,26)(H,27,28)/t20-/m1/s1
InChIKeyIEVYXYUHJVJZDW-HXUWFJFHSA-N
XLogP3.66
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.66
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
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855
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
(2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096141
(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
(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 1078077
3-(1H-indol-3-yl)-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]acetyl]amino]propanoic acid
CID 75531879
(2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid
CID 124931905
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45339892

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 7232561) is (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)(C)c1ccc(OCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is IEVYXYUHJVJZDW-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-23(2,3)16-8-10-17(11-9-16)29-14-21(26)25-20(22(27)28)12-15-13-24-19-7-5-4-6-18(15)19/h4-11,13,20,24H,12,14H2,1-3H3,(H,25,26)(H,27,28)/t20-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 394.47 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 7232561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).