3-methyl-2-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]butanoic acid

C16H23NO3S — CID 65215453

IUPAC3-methyl-2-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]butanoic acid
SMILESCc1ccc(CSCC(=O)NCC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C16H23NO3S/c1-11(2)14(16(19)20)8-17-15(18)10-21-9-13-6-4-12(3)5-7-13/h4-7,11,14H,8-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDIBWCQNTCKZVNF-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.70
Rot. Bonds8

About 3-methyl-2-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]butanoic acid

3-methyl-2-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]butanoic acid (PubChem CID 65215453) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-methyl-2-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]butanoic acid
PubChem CID65215453
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-methyl-2-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]butanoic acid
SMILESCc1ccc(CSCC(=O)NCC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C16H23NO3S/c1-11(2)14(16(19)20)8-17-15(18)10-21-9-13-6-4-12(3)5-7-13/h4-7,11,14H,8-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDIBWCQNTCKZVNF-UHFFFAOYSA-N
XLogP2.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(methylamino)propyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 120827131
2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid
CID 65220680
2-[(4-methylphenyl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726306
(2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 104964864
N-[2-(2-hydroxyethyl)pentyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 103725615
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43387373
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid
CID 78910243
2-[(4-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 5152285
N-(2-chloroprop-2-enyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 113238688
N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 40613910
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 110006919
2-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3324372

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]butanoic acid (CID 65215453) is 3-methyl-2-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]butanoic acid is Cc1ccc(CSCC(=O)NCC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]butanoic acid?
The InChIKey is DIBWCQNTCKZVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-11(2)14(16(19)20)8-17-15(18)10-21-9-13-6-4-12(3)5-7-13/h4-7,11,14H,8-10H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-methyl-2-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]butanoic acid?
3-methyl-2-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]butanoic acid has a molecular weight of 309.43 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65215453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).