ethyl (2R)-2-acetamido-3-[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]sulfanylpropanoate

C20H30N2O6S2 — CID 24859491

IUPACethyl (2R)-2-acetamido-3-[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]sulfanylpropanoate
SMILESCCOC(=O)[C@H](CSC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1)NC(C)=O
InChIInChI=1S/C20H30N2O6S2/c1-6-28-19(24)18(21-15(5)23)12-29-20(25)17(11-13(2)3)22-30(26,27)16-9-7-14(4)8-10-16/h7-10,13,17-18,22H,6,11-12H2,1-5H3,(H,21,23)/t17-,18-/m0/s1
InChIKeyMOBOZHICCVDAGA-ROUUACIJSA-N
MW458.60 g/mol
LogP2.02
Rot. Bonds11

About ethyl (2R)-2-acetamido-3-[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]sulfanylpropanoate

ethyl (2R)-2-acetamido-3-[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]sulfanylpropanoate (PubChem CID 24859491) has the molecular formula C20H30N2O6S2 and a molecular weight of 458.60 g/mol. Its IUPAC name is ethyl (2R)-2-acetamido-3-[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-acetamido-3-[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]sulfanylpropanoate
PubChem CID24859491
Molecular FormulaC20H30N2O6S2
Molecular Weight458.60 g/mol
Exact Mass458.15
IUPAC Nameethyl (2R)-2-acetamido-3-[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]sulfanylpropanoate
SMILESCCOC(=O)[C@H](CSC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1)NC(C)=O
InChIInChI=1S/C20H30N2O6S2/c1-6-28-19(24)18(21-15(5)23)12-29-20(25)17(11-13(2)3)22-30(26,27)16-9-7-14(4)8-10-16/h7-10,13,17-18,22H,6,11-12H2,1-5H3,(H,21,23)/t17-,18-/m0/s1
InChIKeyMOBOZHICCVDAGA-ROUUACIJSA-N
XLogP2.02
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 54513375
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-propylpentanamide
CID 18104806
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 7878247
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
ethyl (Z)-6-methyl-4-[(4-methylphenyl)sulfonylamino]hept-2-enoate
CID 23239877
[2-(cyclopentylamino)-2-oxoethyl] (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 7878258

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetamido-3-[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-acetamido-3-[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]sulfanylpropanoate (CID 24859491) is ethyl (2R)-2-acetamido-3-[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-acetamido-3-[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-acetamido-3-[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]sulfanylpropanoate is CCOC(=O)[C@H](CSC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1)NC(C)=O.
What is the InChIKey of ethyl (2R)-2-acetamido-3-[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]sulfanylpropanoate?
The InChIKey is MOBOZHICCVDAGA-ROUUACIJSA-N. The full InChI is InChI=1S/C20H30N2O6S2/c1-6-28-19(24)18(21-15(5)23)12-29-20(25)17(11-13(2)3)22-30(26,27)16-9-7-14(4)8-10-16/h7-10,13,17-18,22H,6,11-12H2,1-5H3,(H,21,23)/t17-,18-/m0/s1.
What are the key properties of ethyl (2R)-2-acetamido-3-[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]sulfanylpropanoate?
ethyl (2R)-2-acetamido-3-[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]sulfanylpropanoate has a molecular weight of 458.60 g/mol, XLogP of 2.02, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetamido-3-[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]sulfanylpropanoate is sourced from PubChem (CID 24859491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).