(2R)-3-(1H-indol-3-yl)-2-[[3-(oxan-3-yl)benzoyl]amino]propanoic acid

C23H24N2O4 — CID 167834842

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[3-(oxan-3-yl)benzoyl]amino]propanoic acid
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cccc(C2CCCOC2)c1
InChIInChI=1S/C23H24N2O4/c26-22(16-6-3-5-15(11-16)17-7-4-10-29-14-17)25-21(23(27)28)12-18-13-24-20-9-2-1-8-19(18)20/h1-3,5-6,8-9,11,13,17,21,24H,4,7,10,12,14H2,(H,25,26)(H,27,28)/t17?,21-/m1/s1
InChIKeyRMEZGUDZUNNJDH-FBLFFUNLSA-N
MW392.46 g/mol
LogP3.49
Rot. Bonds6

About (2R)-3-(1H-indol-3-yl)-2-[[3-(oxan-3-yl)benzoyl]amino]propanoic acid

(2R)-3-(1H-indol-3-yl)-2-[[3-(oxan-3-yl)benzoyl]amino]propanoic acid (PubChem CID 167834842) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[3-(oxan-3-yl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[3-(oxan-3-yl)benzoyl]amino]propanoic acid
PubChem CID167834842
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[3-(oxan-3-yl)benzoyl]amino]propanoic acid
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cccc(C2CCCOC2)c1
InChIInChI=1S/C23H24N2O4/c26-22(16-6-3-5-15(11-16)17-7-4-10-29-14-17)25-21(23(27)28)12-18-13-24-20-9-2-1-8-19(18)20/h1-3,5-6,8-9,11,13,17,21,24H,4,7,10,12,14H2,(H,25,26)(H,27,28)/t17?,21-/m1/s1
InChIKeyRMEZGUDZUNNJDH-FBLFFUNLSA-N
XLogP3.49
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid
CID 124705255
(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6999230
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2R)-3-(5-bromo-1H-indol-3-yl)-2-[[(3S)-oxane-3-carbonyl]amino]propanoic acid
CID 124705230
(2R)-3-(1H-indol-3-yl)-2-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]propanoic acid
CID 125149862
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 61187372
2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 74988650
3-(1H-indol-3-yl)-2-[(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]propanoic acid
CID 119201550
(2S)-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45339901
2-(cyclopropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 68626670

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[3-(oxan-3-yl)benzoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[3-(oxan-3-yl)benzoyl]amino]propanoic acid (CID 167834842) is (2R)-3-(1H-indol-3-yl)-2-[[3-(oxan-3-yl)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[3-(oxan-3-yl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[3-(oxan-3-yl)benzoyl]amino]propanoic acid is O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cccc(C2CCCOC2)c1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[3-(oxan-3-yl)benzoyl]amino]propanoic acid?
The InChIKey is RMEZGUDZUNNJDH-FBLFFUNLSA-N. The full InChI is InChI=1S/C23H24N2O4/c26-22(16-6-3-5-15(11-16)17-7-4-10-29-14-17)25-21(23(27)28)12-18-13-24-20-9-2-1-8-19(18)20/h1-3,5-6,8-9,11,13,17,21,24H,4,7,10,12,14H2,(H,25,26)(H,27,28)/t17?,21-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[3-(oxan-3-yl)benzoyl]amino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[[3-(oxan-3-yl)benzoyl]amino]propanoic acid has a molecular weight of 392.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[[3-(oxan-3-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 167834842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).