2-[3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]propanoylamino]acetic acid

C21H22N2O4 — CID 95563683

IUPAC2-[3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]propanoylamino]acetic acid
SMILESCN1C(=O)[C@](CCC(=O)NCC(=O)O)(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H22N2O4/c1-23-17-10-6-5-9-16(17)21(20(23)27,13-15-7-3-2-4-8-15)12-11-18(24)22-14-19(25)26/h2-10H,11-14H2,1H3,(H,22,24)(H,25,26)/t21-/m1/s1
InChIKeyMFMNOUBLHXPAFY-OAQYLSRUSA-N
MW366.42 g/mol
LogP2.12
Rot. Bonds7

About 2-[3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]propanoylamino]acetic acid

2-[3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]propanoylamino]acetic acid (PubChem CID 95563683) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]propanoylamino]acetic acid
PubChem CID95563683
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-[3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]propanoylamino]acetic acid
SMILESCN1C(=O)[C@](CCC(=O)NCC(=O)O)(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H22N2O4/c1-23-17-10-6-5-9-16(17)21(20(23)27,13-15-7-3-2-4-8-15)12-11-18(24)22-14-19(25)26/h2-10H,11-14H2,1H3,(H,22,24)(H,25,26)/t21-/m1/s1
InChIKeyMFMNOUBLHXPAFY-OAQYLSRUSA-N
XLogP2.12
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[3-(3-benzyl-1-methyl-2-oxoindol-3-yl)propanoylamino]acetate
CID 56871088
3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N-(2-hydroxyethyl)propanamide
CID 95563592
3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-butylpropanamide
CID 56862260
3-[(3S)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 95558736
3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(1-ethylcyclopropyl)propanamide
CID 56878244
2-[3-(3-benzyl-1-methyl-2-oxoindol-3-yl)propanoylamino]-2-methylpropanamide
CID 56861665
3-[(3S)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N,N-dimethylpropanamide
CID 95554037
3-[(3S)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N-(1-methoxy-2-methylpropan-2-yl)propanamide
CID 95502531
2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-phenylacetamide
CID 56873238
2-[(3S)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N-propan-2-ylacetamide
CID 95555970
2-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N-(2-methoxyethyl)acetamide
CID 95551779
2-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
CID 95532207

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]propanoylamino]acetic acid?
The IUPAC name of 2-[3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]propanoylamino]acetic acid (CID 95563683) is 2-[3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]propanoylamino]acetic acid?
The canonical SMILES for 2-[3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]propanoylamino]acetic acid is CN1C(=O)[C@](CCC(=O)NCC(=O)O)(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 2-[3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]propanoylamino]acetic acid?
The InChIKey is MFMNOUBLHXPAFY-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-23-17-10-6-5-9-16(17)21(20(23)27,13-15-7-3-2-4-8-15)12-11-18(24)22-14-19(25)26/h2-10H,11-14H2,1H3,(H,22,24)(H,25,26)/t21-/m1/s1.
What are the key properties of 2-[3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]propanoylamino]acetic acid?
2-[3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]propanoylamino]acetic acid has a molecular weight of 366.42 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]propanoylamino]acetic acid is sourced from PubChem (CID 95563683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).