ethyl (2S)-2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-1,3-dihydroindene-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate

C28H34N2O6S — CID 57092997

IUPACethyl (2S)-2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-1,3-dihydroindene-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(NC(=O)C(SC(C)=O)C(C)C)Cc2ccccc2C1
InChIInChI=1S/C28H34N2O6S/c1-5-36-26(34)23(14-19-10-12-22(32)13-11-19)29-27(35)28(15-20-8-6-7-9-21(20)16-28)30-25(33)24(17(2)3)37-18(4)31/h6-13,17,23-24,32H,5,14-16H2,1-4H3,(H,29,35)(H,30,33)/t23-,24?/m0/s1
InChIKeyNFYOVEOEBUVBSY-UXMRNZNESA-N
MW526.66 g/mol
LogP2.94
Rot. Bonds10

About ethyl (2S)-2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-1,3-dihydroindene-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate

ethyl (2S)-2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-1,3-dihydroindene-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 57092997) has the molecular formula C28H34N2O6S and a molecular weight of 526.66 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-1,3-dihydroindene-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-1,3-dihydroindene-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID57092997
Molecular FormulaC28H34N2O6S
Molecular Weight526.66 g/mol
Exact Mass526.21
IUPAC Nameethyl (2S)-2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-1,3-dihydroindene-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(NC(=O)C(SC(C)=O)C(C)C)Cc2ccccc2C1
InChIInChI=1S/C28H34N2O6S/c1-5-36-26(34)23(14-19-10-12-22(32)13-11-19)29-27(35)28(15-20-8-6-7-9-21(20)16-28)30-25(33)24(17(2)3)37-18(4)31/h6-13,17,23-24,32H,5,14-16H2,1-4H3,(H,29,35)(H,30,33)/t23-,24?/m0/s1
InChIKeyNFYOVEOEBUVBSY-UXMRNZNESA-N
XLogP2.94
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10790304
butyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate
CID 11801588
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 7073375
(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 171352290
2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 68842473
ethyl 2-(3,3-diphenylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 18468105
ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 3372562
ethyl 3-(4-hydroxyphenyl)-2-(1-phenylethylamino)propanoate
CID 18692564
(3S)-3-amino-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 70635998

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-1,3-dihydroindene-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of ethyl (2S)-2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-1,3-dihydroindene-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 57092997) is ethyl (2S)-2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-1,3-dihydroindene-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-1,3-dihydroindene-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-1,3-dihydroindene-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate is CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(NC(=O)C(SC(C)=O)C(C)C)Cc2ccccc2C1.
What is the InChIKey of ethyl (2S)-2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-1,3-dihydroindene-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is NFYOVEOEBUVBSY-UXMRNZNESA-N. The full InChI is InChI=1S/C28H34N2O6S/c1-5-36-26(34)23(14-19-10-12-22(32)13-11-19)29-27(35)28(15-20-8-6-7-9-21(20)16-28)30-25(33)24(17(2)3)37-18(4)31/h6-13,17,23-24,32H,5,14-16H2,1-4H3,(H,29,35)(H,30,33)/t23-,24?/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-1,3-dihydroindene-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?
ethyl (2S)-2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-1,3-dihydroindene-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 526.66 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-1,3-dihydroindene-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 57092997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).