ethyl (2S)-4-methyl-2-[methyl-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylamino]pentanoate

C20H30N4O4S3 — CID 57119086

IUPACethyl (2S)-4-methyl-2-[methyl-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylamino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(C)S(=O)(=O)c1ccc(CSc2nnc(SC)n2C)cc1
InChIInChI=1S/C20H30N4O4S3/c1-7-28-18(25)17(12-14(2)3)24(5)31(26,27)16-10-8-15(9-11-16)13-30-20-22-21-19(29-6)23(20)4/h8-11,14,17H,7,12-13H2,1-6H3/t17-/m0/s1
InChIKeyDJNSDFJPUHAEER-KRWDZBQOSA-N
MW486.69 g/mol
LogP3.43
Rot. Bonds11

About ethyl (2S)-4-methyl-2-[methyl-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylamino]pentanoate

ethyl (2S)-4-methyl-2-[methyl-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylamino]pentanoate (PubChem CID 57119086) has the molecular formula C20H30N4O4S3 and a molecular weight of 486.69 g/mol. Its IUPAC name is ethyl (2S)-4-methyl-2-[methyl-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylamino]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-4-methyl-2-[methyl-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylamino]pentanoate
PubChem CID57119086
Molecular FormulaC20H30N4O4S3
Molecular Weight486.69 g/mol
Exact Mass486.14
IUPAC Nameethyl (2S)-4-methyl-2-[methyl-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylamino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(C)S(=O)(=O)c1ccc(CSc2nnc(SC)n2C)cc1
InChIInChI=1S/C20H30N4O4S3/c1-7-28-18(25)17(12-14(2)3)24(5)31(26,27)16-10-8-15(9-11-16)13-30-20-22-21-19(29-6)23(20)4/h8-11,14,17H,7,12-13H2,1-6H3/t17-/m0/s1
InChIKeyDJNSDFJPUHAEER-KRWDZBQOSA-N
XLogP3.43
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.69
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-methyl-2-[methyl-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylamino]pentanoate?
The IUPAC name of ethyl (2S)-4-methyl-2-[methyl-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylamino]pentanoate (CID 57119086) is ethyl (2S)-4-methyl-2-[methyl-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylamino]pentanoate.
What is the SMILES notation for ethyl (2S)-4-methyl-2-[methyl-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylamino]pentanoate?
The canonical SMILES for ethyl (2S)-4-methyl-2-[methyl-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylamino]pentanoate is CCOC(=O)[C@H](CC(C)C)N(C)S(=O)(=O)c1ccc(CSc2nnc(SC)n2C)cc1.
What is the InChIKey of ethyl (2S)-4-methyl-2-[methyl-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylamino]pentanoate?
The InChIKey is DJNSDFJPUHAEER-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N4O4S3/c1-7-28-18(25)17(12-14(2)3)24(5)31(26,27)16-10-8-15(9-11-16)13-30-20-22-21-19(29-6)23(20)4/h8-11,14,17H,7,12-13H2,1-6H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-4-methyl-2-[methyl-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylamino]pentanoate?
ethyl (2S)-4-methyl-2-[methyl-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylamino]pentanoate has a molecular weight of 486.69 g/mol, XLogP of 3.43, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-methyl-2-[methyl-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylamino]pentanoate is sourced from PubChem (CID 57119086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).