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

C23H25BrN2O4 — CID 19176877

IUPAC2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)(C)c1cc(Br)ccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H25BrN2O4/c1-23(2,3)17-11-15(24)8-9-20(17)30-13-21(27)26-19(22(28)29)10-14-12-25-18-7-5-4-6-16(14)18/h4-9,11-12,19,25H,10,13H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyUPOFOJHXGNDVRQ-UHFFFAOYSA-N
MW473.37 g/mol
LogP4.42
Rot. Bonds7

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

2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 19176877) has the molecular formula C23H25BrN2O4 and a molecular weight of 473.37 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID19176877
Molecular FormulaC23H25BrN2O4
Molecular Weight473.37 g/mol
Exact Mass472.10
IUPAC Name2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)(C)c1cc(Br)ccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H25BrN2O4/c1-23(2,3)17-11-15(24)8-9-20(17)30-13-21(27)26-19(22(28)29)10-14-12-25-18-7-5-4-6-16(14)18/h4-9,11-12,19,25H,10,13H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyUPOFOJHXGNDVRQ-UHFFFAOYSA-N
XLogP4.42
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 7232561
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
(2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45339892
(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-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096141
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2R)-2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546858
3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 16771664
3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid
CID 53263905
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 19176877) is 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)(C)c1cc(Br)ccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is UPOFOJHXGNDVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O4/c1-23(2,3)17-11-15(24)8-9-20(17)30-13-21(27)26-19(22(28)29)10-14-12-25-18-7-5-4-6-16(14)18/h4-9,11-12,19,25H,10,13H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 473.37 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 19176877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).