[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

C24H27N3O4 — CID 8733084

IUPAC[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O[C@@H](C)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C24H27N3O4/c1-14-9-10-20(15(2)11-14)27-23(29)16(3)31-24(30)22(26-17(4)28)12-18-13-25-21-8-6-5-7-19(18)21/h5-11,13,16,22,25H,12H2,1-4H3,(H,26,28)(H,27,29)/t16-,22-/m0/s1
InChIKeyORNUCHYWYBCGMC-AOMKIAJQSA-N
MW421.50 g/mol
LogP3.40
Rot. Bonds7

About [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (PubChem CID 8733084) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
PubChem CID8733084
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O[C@@H](C)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C24H27N3O4/c1-14-9-10-20(15(2)11-14)27-23(29)16(3)31-24(30)22(26-17(4)28)12-18-13-25-21-8-6-5-7-19(18)21/h5-11,13,16,22,25H,12H2,1-4H3,(H,26,28)(H,27,29)/t16-,22-/m0/s1
InChIKeyORNUCHYWYBCGMC-AOMKIAJQSA-N
XLogP3.40
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-N-(4-acetamido-3-methylphenyl)-3-(1H-indol-3-yl)propanamide
CID 46421755
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55928101
2-acetamido-N-(3,5-dimethylphenyl)-3-(1H-indol-3-yl)propanamide
CID 51163813
2-acetamido-3-(1H-indol-3-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 78784727
2-acetamido-3-(1H-indol-3-yl)-N-(2-methyl-4-morpholin-4-ylphenyl)propanamide
CID 55620765
2-[bis(2-phenylacetyl)amino]-N-(2,4-dimethylphenyl)-3-(1H-indol-3-yl)propanamide
CID 21156433
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849696
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 17459454
2-acetamido-N-[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 23276981
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325815
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (CID 8733084) is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O[C@@H](C)C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is ORNUCHYWYBCGMC-AOMKIAJQSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-14-9-10-20(15(2)11-14)27-23(29)16(3)31-24(30)22(26-17(4)28)12-18-13-25-21-8-6-5-7-19(18)21/h5-11,13,16,22,25H,12H2,1-4H3,(H,26,28)(H,27,29)/t16-,22-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 421.50 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 8733084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).