3-[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]propanoic acid

C14H21NO3S — CID 154802130

IUPAC3-[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]propanoic acid
SMILESCOc1ccccc1SCC(C)CNCCC(=O)O
InChIInChI=1S/C14H21NO3S/c1-11(9-15-8-7-14(16)17)10-19-13-6-4-3-5-12(13)18-2/h3-6,11,15H,7-10H2,1-2H3,(H,16,17)
InChIKeyNPINIPSLONOKMO-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.49
Rot. Bonds9

About 3-[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]propanoic acid

3-[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]propanoic acid (PubChem CID 154802130) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 3-[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]propanoic acid
PubChem CID154802130
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name3-[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]propanoic acid
SMILESCOc1ccccc1SCC(C)CNCCC(=O)O
InChIInChI=1S/C14H21NO3S/c1-11(9-15-8-7-14(16)17)10-19-13-6-4-3-5-12(13)18-2/h3-6,11,15H,7-10H2,1-2H3,(H,16,17)
InChIKeyNPINIPSLONOKMO-UHFFFAOYSA-N
XLogP2.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-phenylacetamide
CID 119319309
N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(methylamino)propanamide
CID 119776282
N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119776281
methyl (2R)-3-(2-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 59809197
1-amino-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]cyclopentane-1-carboxamide
CID 119319307
1-benzyl-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine
CID 110954524
4-[[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]methyl]benzonitrile
CID 119115111
N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119776295
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-(2-methylpropyl)guanidine
CID 111101733
N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-piperidin-4-ylbutanamide
CID 119776288
N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]morpholine-2-carboxamide
CID 119776294
(2S)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylmorpholine-4-carboxamide
CID 95760588

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]propanoic acid?
The IUPAC name of 3-[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]propanoic acid (CID 154802130) is 3-[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]propanoic acid is COc1ccccc1SCC(C)CNCCC(=O)O.
What is the InChIKey of 3-[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]propanoic acid?
The InChIKey is NPINIPSLONOKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-11(9-15-8-7-14(16)17)10-19-13-6-4-3-5-12(13)18-2/h3-6,11,15H,7-10H2,1-2H3,(H,16,17).
What are the key properties of 3-[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]propanoic acid?
3-[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]propanoic acid has a molecular weight of 283.39 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]propanoic acid is sourced from PubChem (CID 154802130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).