[2-methyl-1-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]propan-2-yl] acetate

C20H31N3O5S — CID 174733889

IUPAC[2-methyl-1-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]propan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CNC(=O)C(CC(C)C)NC(=O)Nc1ccc(S(C)=O)cc1
InChIInChI=1S/C20H31N3O5S/c1-13(2)11-17(18(25)21-12-20(4,5)28-14(3)24)23-19(26)22-15-7-9-16(10-8-15)29(6)27/h7-10,13,17H,11-12H2,1-6H3,(H,21,25)(H2,22,23,26)
InChIKeyINEMXCBRWJFUKV-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.42
Rot. Bonds9

About [2-methyl-1-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]propan-2-yl] acetate

[2-methyl-1-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]propan-2-yl] acetate (PubChem CID 174733889) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is [2-methyl-1-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]propan-2-yl] acetate.

Molecular Properties

Compound Name[2-methyl-1-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]propan-2-yl] acetate
PubChem CID174733889
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Name[2-methyl-1-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]propan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CNC(=O)C(CC(C)C)NC(=O)Nc1ccc(S(C)=O)cc1
InChIInChI=1S/C20H31N3O5S/c1-13(2)11-17(18(25)21-12-20(4,5)28-14(3)24)23-19(26)22-15-7-9-16(10-8-15)29(6)27/h7-10,13,17H,11-12H2,1-6H3,(H,21,25)(H2,22,23,26)
InChIKeyINEMXCBRWJFUKV-UHFFFAOYSA-N
XLogP2.42
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
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 [2-methyl-1-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]propan-2-yl] acetate with MolForge

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Related Compounds

[2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate
CID 174733609
tert-butyl 2-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]acetate
CID 78098329
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate
CID 174822790
1-(2-hydroxy-4-methylpentyl)-3-(4-methylsulfinylphenyl)urea
CID 111617527
[(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate
CID 174822528
tert-butyl 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetate
CID 78098380
1-(1-hydroxypropan-2-yl)-3-(4-methylsulfinylphenyl)urea
CID 111617573
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea
CID 111578684
4-methyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
CID 135314709
[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid
CID 123948358
(2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide
CID 71525640
methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]propan-2-yl] acetate?
The IUPAC name of [2-methyl-1-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]propan-2-yl] acetate (CID 174733889) is [2-methyl-1-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]propan-2-yl] acetate.
What is the SMILES notation for [2-methyl-1-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]propan-2-yl] acetate?
The canonical SMILES for [2-methyl-1-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]propan-2-yl] acetate is CC(=O)OC(C)(C)CNC(=O)C(CC(C)C)NC(=O)Nc1ccc(S(C)=O)cc1.
What is the InChIKey of [2-methyl-1-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]propan-2-yl] acetate?
The InChIKey is INEMXCBRWJFUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-13(2)11-17(18(25)21-12-20(4,5)28-14(3)24)23-19(26)22-15-7-9-16(10-8-15)29(6)27/h7-10,13,17H,11-12H2,1-6H3,(H,21,25)(H2,22,23,26).
What are the key properties of [2-methyl-1-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]propan-2-yl] acetate?
[2-methyl-1-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]propan-2-yl] acetate has a molecular weight of 425.55 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]propan-2-yl] acetate is sourced from PubChem (CID 174733889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).