ethyl (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-(methanesulfonamido)-5-oxopentanoate

C24H36ClN3O7S — CID 172564899

IUPACethyl (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-(methanesulfonamido)-5-oxopentanoate
SMILESCCOC(=O)[C@@H](CCC(=O)NS(C)(=O)=O)NC(=O)[C@@H](NC(=O)C(C)(C)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C24H36ClN3O7S/c1-8-35-21(31)17(13-14-18(29)28-36(7,33)34)26-20(30)19(23(2,3)4)27-22(32)24(5,6)15-9-11-16(25)12-10-15/h9-12,17,19H,8,13-14H2,1-7H3,(H,26,30)(H,27,32)(H,28,29)/t17-,19-/m1/s1
InChIKeyKUAQYJKLMIIBCK-IEBWSBKVSA-N
MW546.09 g/mol
LogP2.05
Rot. Bonds11

About ethyl (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-(methanesulfonamido)-5-oxopentanoate

ethyl (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-(methanesulfonamido)-5-oxopentanoate (PubChem CID 172564899) has the molecular formula C24H36ClN3O7S and a molecular weight of 546.09 g/mol. Its IUPAC name is ethyl (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-(methanesulfonamido)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-(methanesulfonamido)-5-oxopentanoate
PubChem CID172564899
Molecular FormulaC24H36ClN3O7S
Molecular Weight546.09 g/mol
Exact Mass545.20
IUPAC Nameethyl (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-(methanesulfonamido)-5-oxopentanoate
SMILESCCOC(=O)[C@@H](CCC(=O)NS(C)(=O)=O)NC(=O)[C@@H](NC(=O)C(C)(C)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C24H36ClN3O7S/c1-8-35-21(31)17(13-14-18(29)28-36(7,33)34)26-20(30)19(23(2,3)4)27-22(32)24(5,6)15-9-11-16(25)12-10-15/h9-12,17,19H,8,13-14H2,1-7H3,(H,26,30)(H,27,32)(H,28,29)/t17-,19-/m1/s1
InChIKeyKUAQYJKLMIIBCK-IEBWSBKVSA-N
XLogP2.05
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.09
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-(methanesulfonamido)-5-oxopentanoate with MolForge

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Related Compounds

(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 172564904
(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-oxo-5-propan-2-yloxypentanoic acid
CID 172564867
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid
CID 172564728
ethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate
CID 172564878
diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-methyl-2-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioate
CID 172564963
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]butanoyl]amino]pentanedioic acid
CID 172564762
diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioate
CID 172564945
diethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate
CID 172564966
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid
CID 172564794
2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 110466165
ethyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfinylbutanoate
CID 110191688
ethyl 2-[(4-chlorobenzoyl)amino]-2-hydroxyacetate
CID 121220788

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-(methanesulfonamido)-5-oxopentanoate?
The IUPAC name of ethyl (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-(methanesulfonamido)-5-oxopentanoate (CID 172564899) is ethyl (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-(methanesulfonamido)-5-oxopentanoate.
What is the SMILES notation for ethyl (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-(methanesulfonamido)-5-oxopentanoate?
The canonical SMILES for ethyl (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-(methanesulfonamido)-5-oxopentanoate is CCOC(=O)[C@@H](CCC(=O)NS(C)(=O)=O)NC(=O)[C@@H](NC(=O)C(C)(C)c1ccc(Cl)cc1)C(C)(C)C.
What is the InChIKey of ethyl (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-(methanesulfonamido)-5-oxopentanoate?
The InChIKey is KUAQYJKLMIIBCK-IEBWSBKVSA-N. The full InChI is InChI=1S/C24H36ClN3O7S/c1-8-35-21(31)17(13-14-18(29)28-36(7,33)34)26-20(30)19(23(2,3)4)27-22(32)24(5,6)15-9-11-16(25)12-10-15/h9-12,17,19H,8,13-14H2,1-7H3,(H,26,30)(H,27,32)(H,28,29)/t17-,19-/m1/s1.
What are the key properties of ethyl (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-(methanesulfonamido)-5-oxopentanoate?
ethyl (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-(methanesulfonamido)-5-oxopentanoate has a molecular weight of 546.09 g/mol, XLogP of 2.05, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-(methanesulfonamido)-5-oxopentanoate is sourced from PubChem (CID 172564899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).