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

C19H29NO4S — CID 11843229

IUPACmethyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate
SMILESCOC(=O)CCC(C)(C)NC(=O)CC(O)C(C)(C)Sc1ccccc1
InChIInChI=1S/C19H29NO4S/c1-18(2,12-11-17(23)24-5)20-16(22)13-15(21)19(3,4)25-14-9-7-6-8-10-14/h6-10,15,21H,11-13H2,1-5H3,(H,20,22)
InChIKeyRCSVVRHQBHKSSS-UHFFFAOYSA-N
MW367.51 g/mol
LogP3.16
Rot. Bonds9

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

methyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate (PubChem CID 11843229) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is methyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate
PubChem CID11843229
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Namemethyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate
SMILESCOC(=O)CCC(C)(C)NC(=O)CC(O)C(C)(C)Sc1ccccc1
InChIInChI=1S/C19H29NO4S/c1-18(2,12-11-17(23)24-5)20-16(22)13-15(21)19(3,4)25-14-9-7-6-8-10-14/h6-10,15,21H,11-13H2,1-5H3,(H,20,22)
InChIKeyRCSVVRHQBHKSSS-UHFFFAOYSA-N
XLogP3.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[[3-(4-Fluorophenyl)sulfanyl-2-methylpropanoyl]amino]-4-methylpentanoic acid
CID 119357620
N-tert-butyl-3-hydroxy-2-(phenylsulfanylmethyl)octanamide
CID 10664707
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
N-(5-amino-2-methyl-5-oxopentan-2-yl)-3-hydroxy-4-methyl-4-phenylsulfanylpentanamide
CID 11843230
Methyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 11843231
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate (CID 11843229) is methyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate is COC(=O)CCC(C)(C)NC(=O)CC(O)C(C)(C)Sc1ccccc1.
What is the InChIKey of methyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate?
The InChIKey is RCSVVRHQBHKSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4S/c1-18(2,12-11-17(23)24-5)20-16(22)13-15(21)19(3,4)25-14-9-7-6-8-10-14/h6-10,15,21H,11-13H2,1-5H3,(H,20,22).
What are the key properties of methyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate?
methyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate has a molecular weight of 367.51 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 11843229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).