(2S)-2-[[1-[[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid

C24H35NO5S — CID 67799266

IUPAC(2S)-2-[[1-[[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid
SMILESCCOC(=O)[C@H](CCSC)NC(=O)C1(C[C@H](CCc2ccccc2)C(=O)O)CCCC1
InChIInChI=1S/C24H35NO5S/c1-3-30-22(28)20(13-16-31-2)25-23(29)24(14-7-8-15-24)17-19(21(26)27)12-11-18-9-5-4-6-10-18/h4-6,9-10,19-20H,3,7-8,11-17H2,1-2H3,(H,25,29)(H,26,27)/t19-,20-/m0/s1
InChIKeyMAXKIEUBOIVGFP-PMACEKPBSA-N
MW449.61 g/mol
LogP4.07
Rot. Bonds13

About (2S)-2-[[1-[[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid

(2S)-2-[[1-[[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid (PubChem CID 67799266) has the molecular formula C24H35NO5S and a molecular weight of 449.61 g/mol. Its IUPAC name is (2S)-2-[[1-[[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid
PubChem CID67799266
Molecular FormulaC24H35NO5S
Molecular Weight449.61 g/mol
Exact Mass449.22
IUPAC Name(2S)-2-[[1-[[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid
SMILESCCOC(=O)[C@H](CCSC)NC(=O)C1(C[C@H](CCc2ccccc2)C(=O)O)CCCC1
InChIInChI=1S/C24H35NO5S/c1-3-30-22(28)20(13-16-31-2)25-23(29)24(14-7-8-15-24)17-19(21(26)27)12-11-18-9-5-4-6-10-18/h4-6,9-10,19-20H,3,7-8,11-17H2,1-2H3,(H,25,29)(H,26,27)/t19-,20-/m0/s1
InChIKeyMAXKIEUBOIVGFP-PMACEKPBSA-N
XLogP4.07
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.61
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[1-[[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate
CID 10251085
ethyl 2-[(1-carbamoylcyclopentyl)methyl]-4-phenylbutanoate
CID 141033298
2-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 77374318
2-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 11682031
(2S)-2-[[1-[2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 54562906
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
(2R)-2-[(1-phenylmethoxycarbonylcyclopentyl)methyl]pentanoic acid
CID 59892210
2-[[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid
CID 11603744
ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate
CID 22827167
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78985510
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
2-[[1-[[(1S,3R)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-6-phenylmethoxyhexanoic acid
CID 67858011

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[1-[[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid (CID 67799266) is (2S)-2-[[1-[[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-[[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-[[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid is CCOC(=O)[C@H](CCSC)NC(=O)C1(C[C@H](CCc2ccccc2)C(=O)O)CCCC1.
What is the InChIKey of (2S)-2-[[1-[[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid?
The InChIKey is MAXKIEUBOIVGFP-PMACEKPBSA-N. The full InChI is InChI=1S/C24H35NO5S/c1-3-30-22(28)20(13-16-31-2)25-23(29)24(14-7-8-15-24)17-19(21(26)27)12-11-18-9-5-4-6-10-18/h4-6,9-10,19-20H,3,7-8,11-17H2,1-2H3,(H,25,29)(H,26,27)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[[1-[[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid?
(2S)-2-[[1-[[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid has a molecular weight of 449.61 g/mol, XLogP of 4.07, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid is sourced from PubChem (CID 67799266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).