(2S)-1-(4-ethoxycarbonyl-2-methyloctanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid

C23H33NO5S — CID 57323511

IUPAC(2S)-1-(4-ethoxycarbonyl-2-methyloctanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESCCCCC(CC(C)C(=O)N1CC(Sc2ccccc2)C[C@H]1C(=O)O)C(=O)OCC
InChIInChI=1S/C23H33NO5S/c1-4-6-10-17(23(28)29-5-2)13-16(3)21(25)24-15-19(14-20(24)22(26)27)30-18-11-8-7-9-12-18/h7-9,11-12,16-17,19-20H,4-6,10,13-15H2,1-3H3,(H,26,27)/t16?,17?,19?,20-/m0/s1
InChIKeySXPSFLBIRMBBPN-CSPVLLTOSA-N
MW435.59 g/mol
LogP4.23
Rot. Bonds11

About (2S)-1-(4-ethoxycarbonyl-2-methyloctanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid

(2S)-1-(4-ethoxycarbonyl-2-methyloctanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 57323511) has the molecular formula C23H33NO5S and a molecular weight of 435.59 g/mol. Its IUPAC name is (2S)-1-(4-ethoxycarbonyl-2-methyloctanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-ethoxycarbonyl-2-methyloctanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID57323511
Molecular FormulaC23H33NO5S
Molecular Weight435.59 g/mol
Exact Mass435.21
IUPAC Name(2S)-1-(4-ethoxycarbonyl-2-methyloctanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESCCCCC(CC(C)C(=O)N1CC(Sc2ccccc2)C[C@H]1C(=O)O)C(=O)OCC
InChIInChI=1S/C23H33NO5S/c1-4-6-10-17(23(28)29-5-2)13-16(3)21(25)24-15-19(14-20(24)22(26)27)30-18-11-8-7-9-12-18/h7-9,11-12,16-17,19-20H,4-6,10,13-15H2,1-3H3,(H,26,27)/t16?,17?,19?,20-/m0/s1
InChIKeySXPSFLBIRMBBPN-CSPVLLTOSA-N
XLogP4.23
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 14103064
(2S)-1-(5-methoxy-4-methyl-5-oxopentanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 70550161
1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 85047939
(2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 70443369
(2S,4S)-1-[(2S)-3-(1-benzothiophen-2-yl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 67003977
1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 88936156
(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 87839822
(2S,4S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 22819397
azane;(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid;cyclohexylcyclohexane
CID 87233405
1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 23560156
(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 58715055
calcium bis(1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylate)
CID 72727413

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethoxycarbonyl-2-methyloctanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-ethoxycarbonyl-2-methyloctanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid (CID 57323511) is (2S)-1-(4-ethoxycarbonyl-2-methyloctanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-ethoxycarbonyl-2-methyloctanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-ethoxycarbonyl-2-methyloctanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid is CCCCC(CC(C)C(=O)N1CC(Sc2ccccc2)C[C@H]1C(=O)O)C(=O)OCC.
What is the InChIKey of (2S)-1-(4-ethoxycarbonyl-2-methyloctanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is SXPSFLBIRMBBPN-CSPVLLTOSA-N. The full InChI is InChI=1S/C23H33NO5S/c1-4-6-10-17(23(28)29-5-2)13-16(3)21(25)24-15-19(14-20(24)22(26)27)30-18-11-8-7-9-12-18/h7-9,11-12,16-17,19-20H,4-6,10,13-15H2,1-3H3,(H,26,27)/t16?,17?,19?,20-/m0/s1.
What are the key properties of (2S)-1-(4-ethoxycarbonyl-2-methyloctanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
(2S)-1-(4-ethoxycarbonyl-2-methyloctanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 435.59 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethoxycarbonyl-2-methyloctanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57323511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).