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

C15H21NO3S — CID 80538249

IUPAC2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
SMILESCc1cccc(CSCC(=O)NCCC(C)C(=O)O)c1
InChIInChI=1S/C15H21NO3S/c1-11-4-3-5-13(8-11)9-20-10-14(17)16-7-6-12(2)15(18)19/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJGCHPXIDXVWALA-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.46
Rot. Bonds8

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

2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid (PubChem CID 80538249) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
PubChem CID80538249
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
SMILESCc1cccc(CSCC(=O)NCCC(C)C(=O)O)c1
InChIInChI=1S/C15H21NO3S/c1-11-4-3-5-13(8-11)9-20-10-14(17)16-7-6-12(2)15(18)19/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJGCHPXIDXVWALA-UHFFFAOYSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 107834203
(2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid
CID 167866436
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914560
N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119432009
2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43387082
N-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 111447960
N-(3-methylbutan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 78786783
2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2972921
N-(2-hydroxy-1-phenylethyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 110931174
N-(3,3-difluoro-2-hydroxypropyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 103769975
2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide
CID 55749580
2-methyl-4-(3-methylphenyl)butanoic acid
CID 79002257

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
The IUPAC name of 2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid (CID 80538249) is 2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid is Cc1cccc(CSCC(=O)NCCC(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
The InChIKey is JGCHPXIDXVWALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11-4-3-5-13(8-11)9-20-10-14(17)16-7-6-12(2)15(18)19/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 80538249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).