tert-butyl 2-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]acetate

C20H31N3O5S — CID 78098329

IUPACtert-butyl 2-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]acetate
SMILESCC(C)CC(NC(=O)Nc1ccc(S(C)=O)cc1)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O5S/c1-13(2)11-16(18(25)21-12-17(24)28-20(3,4)5)23-19(26)22-14-7-9-15(10-8-14)29(6)27/h7-10,13,16H,11-12H2,1-6H3,(H,21,25)(H2,22,23,26)
InChIKeyYBFMNRNNNFBARP-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.42
Rot. Bonds8

About tert-butyl 2-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]acetate

tert-butyl 2-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]acetate (PubChem CID 78098329) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is tert-butyl 2-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]acetate
PubChem CID78098329
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Nametert-butyl 2-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]acetate
SMILESCC(C)CC(NC(=O)Nc1ccc(S(C)=O)cc1)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O5S/c1-13(2)11-16(18(25)21-12-17(24)28-20(3,4)5)23-19(26)22-14-7-9-15(10-8-14)29(6)27/h7-10,13,16H,11-12H2,1-6H3,(H,21,25)(H2,22,23,26)
InChIKeyYBFMNRNNNFBARP-UHFFFAOYSA-N
XLogP2.42
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]acetate with MolForge

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Related Compounds

tert-butyl 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetate
CID 78098380
[2-methyl-1-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]propan-2-yl] acetate
CID 174733889
tert-butyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]acetate
CID 165166781
1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea
CID 111617527
1-(1-hydroxypropan-2-yl)-3-(4-methylsulfinylphenyl)urea
CID 111617573
(2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide
CID 71525640
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate
CID 174822790
[2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate
CID 174733609
methyl 2-[[2-[(2-ethylphenyl)carbamoylamino]-4-methylpentanoyl]amino]acetate
CID 22210280
4-methyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
CID 135314709
ethyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 14236920
ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 10041457

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]acetate (CID 78098329) is tert-butyl 2-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]acetate is CC(C)CC(NC(=O)Nc1ccc(S(C)=O)cc1)C(=O)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]acetate?
The InChIKey is YBFMNRNNNFBARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-13(2)11-16(18(25)21-12-17(24)28-20(3,4)5)23-19(26)22-14-7-9-15(10-8-14)29(6)27/h7-10,13,16H,11-12H2,1-6H3,(H,21,25)(H2,22,23,26).
What are the key properties of tert-butyl 2-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]acetate?
tert-butyl 2-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]acetate has a molecular weight of 425.55 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]acetate is sourced from PubChem (CID 78098329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).