[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

C22H24N2O4S — CID 8558508

IUPAC[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIInChI=1S/C22H24N2O4S/c1-12(2)19(24-21(26)17-10-7-11-29-17)22(27)28-14(4)20(25)18-13(3)23-16-9-6-5-8-15(16)18/h5-12,14,19,23H,1-4H3,(H,24,26)/t14-,19-/m0/s1
InChIKeyPMPJPWFQNNONKI-LIRRHRJNSA-N
MW412.51 g/mol
LogP4.11
Rot. Bonds7

About [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (PubChem CID 8558508) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

Compound Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
PubChem CID8558508
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIInChI=1S/C22H24N2O4S/c1-12(2)19(24-21(26)17-10-7-11-29-17)22(27)28-14(4)20(25)18-13(3)23-16-9-6-5-8-15(16)18/h5-12,14,19,23H,1-4H3,(H,24,26)/t14-,19-/m0/s1
InChIKeyPMPJPWFQNNONKI-LIRRHRJNSA-N
XLogP4.11
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8558494
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 4832344
(1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 45354563
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821861
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818774
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 7758516
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372650
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 47006547
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxylate
CID 94838240
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477053
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848272
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 51483799

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (CID 8558508) is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.
What is the SMILES notation for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The canonical SMILES for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c1cccs1)C(C)C.
What is the InChIKey of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The InChIKey is PMPJPWFQNNONKI-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-12(2)19(24-21(26)17-10-7-11-29-17)22(27)28-14(4)20(25)18-13(3)23-16-9-6-5-8-15(16)18/h5-12,14,19,23H,1-4H3,(H,24,26)/t14-,19-/m0/s1.
What are the key properties of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate has a molecular weight of 412.51 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 8558508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).