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

C22H24N2O3 — CID 7303855

IUPAC(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C22H24N2O3/c1-22(2,3)16-10-8-14(9-11-16)20(25)24-19(21(26)27)12-15-13-23-18-7-5-4-6-17(15)18/h4-11,13,19,23H,12H2,1-3H3,(H,24,25)(H,26,27)/t19-/m1/s1
InChIKeyLYIHEGQUMJOGRH-LJQANCHMSA-N
MW364.45 g/mol
LogP3.89
Rot. Bonds5

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

(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 7303855) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID7303855
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C22H24N2O3/c1-22(2,3)16-10-8-14(9-11-16)20(25)24-19(21(26)27)12-15-13-23-18-7-5-4-6-17(15)18/h4-11,13,19,23H,12H2,1-3H3,(H,24,25)(H,26,27)/t19-/m1/s1
InChIKeyLYIHEGQUMJOGRH-LJQANCHMSA-N
XLogP3.89
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 7232561
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
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
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 16760931
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
2-(tert-butylperoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 141051284

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 7303855) is (2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)(C)c1ccc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is LYIHEGQUMJOGRH-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-22(2,3)16-10-8-14(9-11-16)20(25)24-19(21(26)27)12-15-13-23-18-7-5-4-6-17(15)18/h4-11,13,19,23H,12H2,1-3H3,(H,24,25)(H,26,27)/t19-/m1/s1.
What are the key properties of (2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 364.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 7303855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).