(4R)-4-tert-butylsulfanylcarbonyl-7-phenylmethoxyheptanoic acid

C19H28O4S — CID 132521495

IUPAC(4R)-4-tert-butylsulfanylcarbonyl-7-phenylmethoxyheptanoic acid
SMILESCC(C)(C)SC(=O)[C@H](CCCOCc1ccccc1)CCC(=O)O
InChIInChI=1S/C19H28O4S/c1-19(2,3)24-18(22)16(11-12-17(20)21)10-7-13-23-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,20,21)/t16-/m1/s1
InChIKeyRYZOVSZGDCJGMB-MRXNPFEDSA-N
MW352.50 g/mol
LogP4.52
Rot. Bonds10

About (4R)-4-tert-butylsulfanylcarbonyl-7-phenylmethoxyheptanoic acid

(4R)-4-tert-butylsulfanylcarbonyl-7-phenylmethoxyheptanoic acid (PubChem CID 132521495) has the molecular formula C19H28O4S and a molecular weight of 352.50 g/mol. Its IUPAC name is (4R)-4-tert-butylsulfanylcarbonyl-7-phenylmethoxyheptanoic acid.

Molecular Properties

Compound Name(4R)-4-tert-butylsulfanylcarbonyl-7-phenylmethoxyheptanoic acid
PubChem CID132521495
Molecular FormulaC19H28O4S
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC Name(4R)-4-tert-butylsulfanylcarbonyl-7-phenylmethoxyheptanoic acid
SMILESCC(C)(C)SC(=O)[C@H](CCCOCc1ccccc1)CCC(=O)O
InChIInChI=1S/C19H28O4S/c1-19(2,3)24-18(22)16(11-12-17(20)21)10-7-13-23-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,20,21)/t16-/m1/s1
InChIKeyRYZOVSZGDCJGMB-MRXNPFEDSA-N
XLogP4.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (4R)-4-tert-butylsulfanylcarbonyl-7-phenylmethoxyheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
4-hydroxy-6-phenylmethoxyhexanoic acid
CID 130913832
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
S-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate
CID 100958267
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
4-phenylmethoxycarbonyloctanoic acid
CID 68803226
9-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300567
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-phenylmethoxypropanoic acid)
CID 174146659
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
1-phenyl-4-phenylmethoxybutan-1-ol
CID 101407523
(2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid
CID 101237570
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373

Frequently Asked Questions

What is the IUPAC name of (4R)-4-tert-butylsulfanylcarbonyl-7-phenylmethoxyheptanoic acid?
The IUPAC name of (4R)-4-tert-butylsulfanylcarbonyl-7-phenylmethoxyheptanoic acid (CID 132521495) is (4R)-4-tert-butylsulfanylcarbonyl-7-phenylmethoxyheptanoic acid.
What is the SMILES notation for (4R)-4-tert-butylsulfanylcarbonyl-7-phenylmethoxyheptanoic acid?
The canonical SMILES for (4R)-4-tert-butylsulfanylcarbonyl-7-phenylmethoxyheptanoic acid is CC(C)(C)SC(=O)[C@H](CCCOCc1ccccc1)CCC(=O)O.
What is the InChIKey of (4R)-4-tert-butylsulfanylcarbonyl-7-phenylmethoxyheptanoic acid?
The InChIKey is RYZOVSZGDCJGMB-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28O4S/c1-19(2,3)24-18(22)16(11-12-17(20)21)10-7-13-23-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,20,21)/t16-/m1/s1.
What are the key properties of (4R)-4-tert-butylsulfanylcarbonyl-7-phenylmethoxyheptanoic acid?
(4R)-4-tert-butylsulfanylcarbonyl-7-phenylmethoxyheptanoic acid has a molecular weight of 352.50 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-tert-butylsulfanylcarbonyl-7-phenylmethoxyheptanoic acid is sourced from PubChem (CID 132521495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).