(2S)-2-acetamido-3-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]propanoic acid

C23H30N2O3S2 — CID 163208587

IUPAC(2S)-2-acetamido-3-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1c(/C=C/C2(C(C)(C)C)SCCCS2)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H30N2O3S2/c1-15(26)24-20(21(27)28)14-17-16-8-5-6-9-18(16)25-19(17)10-11-23(22(2,3)4)29-12-7-13-30-23/h5-6,8-11,20,25H,7,12-14H2,1-4H3,(H,24,26)(H,27,28)/b11-10+/t20-/m0/s1
InChIKeySJIPNIKVCPQTAU-CFGKVWFZSA-N
MW446.64 g/mol
LogP4.93
Rot. Bonds6

About (2S)-2-acetamido-3-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]propanoic acid

(2S)-2-acetamido-3-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]propanoic acid (PubChem CID 163208587) has the molecular formula C23H30N2O3S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]propanoic acid
PubChem CID163208587
Molecular FormulaC23H30N2O3S2
Molecular Weight446.64 g/mol
Exact Mass446.17
IUPAC Name(2S)-2-acetamido-3-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1c(/C=C/C2(C(C)(C)C)SCCCS2)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H30N2O3S2/c1-15(26)24-20(21(27)28)14-17-16-8-5-6-9-18(16)25-19(17)10-11-23(22(2,3)4)29-12-7-13-30-23/h5-6,8-11,20,25H,7,12-14H2,1-4H3,(H,24,26)(H,27,28)/b11-10+/t20-/m0/s1
InChIKeySJIPNIKVCPQTAU-CFGKVWFZSA-N
XLogP4.93
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]ethyl]acetamide
CID 163208586
methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102519475
ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 165167492
(2S)-2-acetamido-3-[2-(4-methoxybenzoyl)-1H-indol-3-yl]propanoic acid
CID 175508915
3-(2-methoxycarbonyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880636
2-acetamido-3-anthracen-9-ylpropanoic acid
CID 54846693
methyl 2-acetamido-3-[2-[[3-oxo-5-(2-phenylethylidene)pyrazolidin-4-ylidene]methyl]-1H-indol-3-yl]propanoate
CID 91234119
methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate
CID 102236806
(2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid
CID 67628327
methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71092164
methyl (2S)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate
CID 11111764
methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102236809

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]propanoic acid (CID 163208587) is (2S)-2-acetamido-3-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]propanoic acid is CC(=O)N[C@@H](Cc1c(/C=C/C2(C(C)(C)C)SCCCS2)[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]propanoic acid?
The InChIKey is SJIPNIKVCPQTAU-CFGKVWFZSA-N. The full InChI is InChI=1S/C23H30N2O3S2/c1-15(26)24-20(21(27)28)14-17-16-8-5-6-9-18(16)25-19(17)10-11-23(22(2,3)4)29-12-7-13-30-23/h5-6,8-11,20,25H,7,12-14H2,1-4H3,(H,24,26)(H,27,28)/b11-10+/t20-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]propanoic acid?
(2S)-2-acetamido-3-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]propanoic acid has a molecular weight of 446.64 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 163208587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).