S-[(2S)-1-[[1-[[2-hydroxy-3-(4-methoxyphenyl)propyl]carbamoyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl] ethanethioate

C23H34N2O5S — CID 87238651

IUPACS-[(2S)-1-[[1-[[2-hydroxy-3-(4-methoxyphenyl)propyl]carbamoyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl] ethanethioate
SMILESCOc1ccc(CC(O)CNC(=O)C2(NC(=O)[C@@H](SC(C)=O)C(C)C)CCCC2)cc1
InChIInChI=1S/C23H34N2O5S/c1-15(2)20(31-16(3)26)21(28)25-23(11-5-6-12-23)22(29)24-14-18(27)13-17-7-9-19(30-4)10-8-17/h7-10,15,18,20,27H,5-6,11-14H2,1-4H3,(H,24,29)(H,25,28)/t18?,20-/m0/s1
InChIKeyOTDJGEZLYPTJQX-IJHRGXPZSA-N
MW450.60 g/mol
LogP2.45
Rot. Bonds10

About S-[(2S)-1-[[1-[[2-hydroxy-3-(4-methoxyphenyl)propyl]carbamoyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl] ethanethioate

S-[(2S)-1-[[1-[[2-hydroxy-3-(4-methoxyphenyl)propyl]carbamoyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl] ethanethioate (PubChem CID 87238651) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is S-[(2S)-1-[[1-[[2-hydroxy-3-(4-methoxyphenyl)propyl]carbamoyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-1-[[1-[[2-hydroxy-3-(4-methoxyphenyl)propyl]carbamoyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl] ethanethioate
PubChem CID87238651
Molecular FormulaC23H34N2O5S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC NameS-[(2S)-1-[[1-[[2-hydroxy-3-(4-methoxyphenyl)propyl]carbamoyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl] ethanethioate
SMILESCOc1ccc(CC(O)CNC(=O)C2(NC(=O)[C@@H](SC(C)=O)C(C)C)CCCC2)cc1
InChIInChI=1S/C23H34N2O5S/c1-15(2)20(31-16(3)26)21(28)25-23(11-5-6-12-23)22(29)24-14-18(27)13-17-7-9-19(30-4)10-8-17/h7-10,15,18,20,27H,5-6,11-14H2,1-4H3,(H,24,29)(H,25,28)/t18?,20-/m0/s1
InChIKeyOTDJGEZLYPTJQX-IJHRGXPZSA-N
XLogP2.45
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]-2-methylpropanoic acid
CID 119237635
[2-(diethylamino)-2-oxoethyl] (2S)-3-(4-methoxyphenyl)-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate
CID 10650023
ethyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10598956
1-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-(1-methylcyclohexyl)urea
CID 125438610
ethyl (2S)-2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-1,3-dihydroindene-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 57092997
methyl 1-[2-(4-methoxyphenoxy)propanoylamino]cyclohexane-1-carboxylate
CID 46515245
2-[[1-[(2-acetylsulfanyl-3-methylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-[6-(3-nitrophenyl)-3-pyridinyl]propanoic acid
CID 23438976
butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10528045
1-amino-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119293242
1-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]cyclopentane-1-carboxylic acid
CID 118779854
butyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate
CID 11801588

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-1-[[1-[[2-hydroxy-3-(4-methoxyphenyl)propyl]carbamoyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl] ethanethioate?
The IUPAC name of S-[(2S)-1-[[1-[[2-hydroxy-3-(4-methoxyphenyl)propyl]carbamoyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl] ethanethioate (CID 87238651) is S-[(2S)-1-[[1-[[2-hydroxy-3-(4-methoxyphenyl)propyl]carbamoyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl] ethanethioate.
What is the SMILES notation for S-[(2S)-1-[[1-[[2-hydroxy-3-(4-methoxyphenyl)propyl]carbamoyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl] ethanethioate?
The canonical SMILES for S-[(2S)-1-[[1-[[2-hydroxy-3-(4-methoxyphenyl)propyl]carbamoyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl] ethanethioate is COc1ccc(CC(O)CNC(=O)C2(NC(=O)[C@@H](SC(C)=O)C(C)C)CCCC2)cc1.
What is the InChIKey of S-[(2S)-1-[[1-[[2-hydroxy-3-(4-methoxyphenyl)propyl]carbamoyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl] ethanethioate?
The InChIKey is OTDJGEZLYPTJQX-IJHRGXPZSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-15(2)20(31-16(3)26)21(28)25-23(11-5-6-12-23)22(29)24-14-18(27)13-17-7-9-19(30-4)10-8-17/h7-10,15,18,20,27H,5-6,11-14H2,1-4H3,(H,24,29)(H,25,28)/t18?,20-/m0/s1.
What are the key properties of S-[(2S)-1-[[1-[[2-hydroxy-3-(4-methoxyphenyl)propyl]carbamoyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl] ethanethioate?
S-[(2S)-1-[[1-[[2-hydroxy-3-(4-methoxyphenyl)propyl]carbamoyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl] ethanethioate has a molecular weight of 450.60 g/mol, XLogP of 2.45, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-1-[[1-[[2-hydroxy-3-(4-methoxyphenyl)propyl]carbamoyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl] ethanethioate is sourced from PubChem (CID 87238651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).