4-[[1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C22H41N3O7S2 — CID 167342943

IUPAC4-[[1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)CSCC(NC(=O)CCC(=O)O)C(=O)NCCS(=O)(=O)CCNC(=O)CC(C)(C)C
InChIInChI=1S/C22H41N3O7S2/c1-21(2,3)13-18(27)23-9-11-34(31,32)12-10-24-20(30)16(14-33-15-22(4,5)6)25-17(26)7-8-19(28)29/h16H,7-15H2,1-6H3,(H,23,27)(H,24,30)(H,25,26)(H,28,29)
InChIKeyJYPHGEIIJFCUSQ-UHFFFAOYSA-N
MW523.72 g/mol
LogP1.20
Rot. Bonds15

About 4-[[1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

4-[[1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 167342943) has the molecular formula C22H41N3O7S2 and a molecular weight of 523.72 g/mol. Its IUPAC name is 4-[[1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID167342943
Molecular FormulaC22H41N3O7S2
Molecular Weight523.72 g/mol
Exact Mass523.24
IUPAC Name4-[[1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)CSCC(NC(=O)CCC(=O)O)C(=O)NCCS(=O)(=O)CCNC(=O)CC(C)(C)C
InChIInChI=1S/C22H41N3O7S2/c1-21(2,3)13-18(27)23-9-11-34(31,32)12-10-24-20(30)16(14-33-15-22(4,5)6)25-17(26)7-8-19(28)29/h16H,7-15H2,1-6H3,(H,23,27)(H,24,30)(H,25,26)(H,28,29)
InChIKeyJYPHGEIIJFCUSQ-UHFFFAOYSA-N
XLogP1.20
TPSA158.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.72
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[1-[Cyano(ethyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 87927231
4-[[1-(2-Cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 87927232
4-[[1-(1-Cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 87927235
4-[[1-[Cyano(methyl)amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 87927457
4-[[1-(Cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 87927463
4-[[(2R)-1-[2-(3-methylbutanoylamino)ethylamino]-1-oxo-3-propylsulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 130469192
4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134167225
4-[[(2S)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134174564
4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2-methylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 135139798
4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 140836082
4-[[(2S)-3-ethylsulfanyl-1-oxo-1-[2-[2-(propanoylamino)ethylsulfonyl]ethylamino]propan-2-yl]amino]-4-oxobutanoic acid
CID 145216358
4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]butanoic acid
CID 146263932

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 167342943) is 4-[[1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(C)(C)CSCC(NC(=O)CCC(=O)O)C(=O)NCCS(=O)(=O)CCNC(=O)CC(C)(C)C.
What is the InChIKey of 4-[[1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is JYPHGEIIJFCUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3O7S2/c1-21(2,3)13-18(27)23-9-11-34(31,32)12-10-24-20(30)16(14-33-15-22(4,5)6)25-17(26)7-8-19(28)29/h16H,7-15H2,1-6H3,(H,23,27)(H,24,30)(H,25,26)(H,28,29).
What are the key properties of 4-[[1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
4-[[1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 523.72 g/mol, XLogP of 1.20, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 167342943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).