4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoic acid

C18H27NO4S — CID 11842915

IUPAC4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CC(O)C(C)(C)Sc1ccccc1
InChIInChI=1S/C18H27NO4S/c1-17(2,11-10-16(22)23)19-15(21)12-14(20)18(3,4)24-13-8-6-5-7-9-13/h5-9,14,20H,10-12H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyAZXXCWVSPDNJDK-UHFFFAOYSA-N
MW353.48 g/mol
LogP3.07
Rot. Bonds9

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

4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoic acid (PubChem CID 11842915) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoic acid
PubChem CID11842915
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CC(O)C(C)(C)Sc1ccccc1
InChIInChI=1S/C18H27NO4S/c1-17(2,11-10-16(22)23)19-15(21)12-14(20)18(3,4)24-13-8-6-5-7-9-13/h5-9,14,20H,10-12H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyAZXXCWVSPDNJDK-UHFFFAOYSA-N
XLogP3.07
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-Hydroxy-4-methyl-4-phenylsulfanylpentanamide
CID 11843077
4-[[2-(4-Fluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 62042202
4-[3-(2-Fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
CID 62042859
4-[3-(4-Fluorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
CID 62044157
4-[[2-(2-Fluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 62044379
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoic acid (CID 11842915) is 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)CC(O)C(C)(C)Sc1ccccc1.
What is the InChIKey of 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoic acid?
The InChIKey is AZXXCWVSPDNJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-17(2,11-10-16(22)23)19-15(21)12-14(20)18(3,4)24-13-8-6-5-7-9-13/h5-9,14,20H,10-12H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoic acid?
4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoic acid has a molecular weight of 353.48 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 11842915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).