methyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate

C25H40N2O5S — CID 11843231

IUPACmethyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)CCC(C)(C)NC(=O)CCC(C)(C)NC(=O)CC(O)C(C)(C)Sc1ccccc1
InChIInChI=1S/C25H40N2O5S/c1-23(2,15-13-20(29)26-24(3,4)16-14-22(31)32-7)27-21(30)17-19(28)25(5,6)33-18-11-9-8-10-12-18/h8-12,19,28H,13-17H2,1-7H3,(H,26,29)(H,27,30)
InChIKeyCXGVJFQNDUQPFB-UHFFFAOYSA-N
MW480.67 g/mol
LogP3.83
Rot. Bonds13

About methyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate

methyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate (PubChem CID 11843231) has the molecular formula C25H40N2O5S and a molecular weight of 480.67 g/mol. Its IUPAC name is methyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate
PubChem CID11843231
Molecular FormulaC25H40N2O5S
Molecular Weight480.67 g/mol
Exact Mass480.27
IUPAC Namemethyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)CCC(C)(C)NC(=O)CCC(C)(C)NC(=O)CC(O)C(C)(C)Sc1ccccc1
InChIInChI=1S/C25H40N2O5S/c1-23(2,15-13-20(29)26-24(3,4)16-14-22(31)32-7)27-21(30)17-19(28)25(5,6)33-18-11-9-8-10-12-18/h8-12,19,28H,13-17H2,1-7H3,(H,26,29)(H,27,30)
InChIKeyCXGVJFQNDUQPFB-UHFFFAOYSA-N
XLogP3.83
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.67
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

Tert-butyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate
CID 11842914
4-[(3-Hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoic acid
CID 11842915
Tert-butyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 11842916
4-[[4-[(3-Hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 11843070
Methyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate
CID 11843229
N-(5-amino-2-methyl-5-oxopentan-2-yl)-3-hydroxy-4-methyl-4-phenylsulfanylpentanamide
CID 11843230
N-[5-[(5-amino-2-methyl-5-oxopentan-2-yl)amino]-2-methyl-5-oxopentan-2-yl]-3-hydroxy-4-methyl-4-phenylsulfanylpentanamide
CID 11843356
N-(1-amino-2-methyl-1-oxopropan-2-yl)-3-hydroxy-4-methyl-4-phenylsulfanylpentanamide
CID 11843357
4-Methyl-4-[(2-phenylsulfanylacetyl)amino]pentanoic acid
CID 62041335
4-Methyl-4-(4-phenylsulfanylbutanoylamino)pentanoic acid
CID 62041772
4-Methyl-4-(3-phenylsulfanylpropanoylamino)pentanoic acid
CID 62043500
4-Methyl-4-(2-phenylsulfanylbutanoylamino)pentanoic acid
CID 121982756

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate (CID 11843231) is methyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate is COC(=O)CCC(C)(C)NC(=O)CCC(C)(C)NC(=O)CC(O)C(C)(C)Sc1ccccc1.
What is the InChIKey of methyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate?
The InChIKey is CXGVJFQNDUQPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O5S/c1-23(2,15-13-20(29)26-24(3,4)16-14-22(31)32-7)27-21(30)17-19(28)25(5,6)33-18-11-9-8-10-12-18/h8-12,19,28H,13-17H2,1-7H3,(H,26,29)(H,27,30).
What are the key properties of methyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate?
methyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate has a molecular weight of 480.67 g/mol, XLogP of 3.83, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 11843231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).