2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid

C16H23NO3S — CID 43387082

IUPAC2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)CSCc1cccc(C)c1)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-3-4-8-14(16(19)20)17-15(18)11-21-10-13-7-5-6-12(2)9-13/h5-7,9,14H,3-4,8,10-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRMJFYBQVIIVOMP-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.99
Rot. Bonds9

About 2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid

2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid (PubChem CID 43387082) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid
PubChem CID43387082
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)CSCc1cccc(C)c1)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-3-4-8-14(16(19)20)17-15(18)11-21-10-13-7-5-6-12(2)9-13/h5-7,9,14H,3-4,8,10-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRMJFYBQVIIVOMP-UHFFFAOYSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
CID 107143903
(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid
CID 93252347
N-(3-methylbutan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 78786783
2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 80538249
N-(2-hydroxy-1-phenylethyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 110931174
3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide
CID 86976228
(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-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methoxybutanoic acid
CID 62480716
4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 61244020
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792
2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 55143408

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid?
The IUPAC name of 2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid (CID 43387082) is 2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid?
The canonical SMILES for 2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid is CCCCC(NC(=O)CSCc1cccc(C)c1)C(=O)O.
What is the InChIKey of 2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid?
The InChIKey is RMJFYBQVIIVOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-3-4-8-14(16(19)20)17-15(18)11-21-10-13-7-5-6-12(2)9-13/h5-7,9,14H,3-4,8,10-11H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid?
2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid has a molecular weight of 309.43 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 43387082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).