4-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]pentanoic acid

C15H23NO2S — CID 70068790

IUPAC4-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]pentanoic acid
SMILESCSc1ccc(CN(C)C(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C15H23NO2S/c1-11(2)9-14(15(17)18)16(3)10-12-5-7-13(19-4)8-6-12/h5-8,11,14H,9-10H2,1-4H3,(H,17,18)
InChIKeyPQPJLBPDVQYCSS-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.34
Rot. Bonds7

About 4-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]pentanoic acid

4-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]pentanoic acid (PubChem CID 70068790) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 4-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]pentanoic acid
PubChem CID70068790
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name4-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]pentanoic acid
SMILESCSc1ccc(CN(C)C(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C15H23NO2S/c1-11(2)9-14(15(17)18)16(3)10-12-5-7-13(19-4)8-6-12/h5-8,11,14H,9-10H2,1-4H3,(H,17,18)
InChIKeyPQPJLBPDVQYCSS-UHFFFAOYSA-N
XLogP3.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-4-methylpentanoic acid
CID 54010435
(2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70068903
4-methyl-2-[methyl(naphthalen-2-ylmethyl)amino]pentanoic acid
CID 22928341
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid
CID 136550093
(2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 8594903
2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 43346484
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetic acid
CID 43386086
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid
CID 115141410
(2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70067547
(2R)-N-cyclopropyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 8594722
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide
CID 115193789

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]pentanoic acid (CID 70068790) is 4-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]pentanoic acid is CSc1ccc(CN(C)C(CC(C)C)C(=O)O)cc1.
What is the InChIKey of 4-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]pentanoic acid?
The InChIKey is PQPJLBPDVQYCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-11(2)9-14(15(17)18)16(3)10-12-5-7-13(19-4)8-6-12/h5-8,11,14H,9-10H2,1-4H3,(H,17,18).
What are the key properties of 4-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]pentanoic acid?
4-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]pentanoic acid has a molecular weight of 281.42 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]pentanoic acid is sourced from PubChem (CID 70068790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).