3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-butylhexanoic acid

C18H29NO3S — CID 174976640

IUPAC3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-butylhexanoic acid
SMILESCCCCC(C(=O)O)C(CCC)CSc1cc(OC)ccc1N
InChIInChI=1S/C18H29NO3S/c1-4-6-8-15(18(20)21)13(7-5-2)12-23-17-11-14(22-3)9-10-16(17)19/h9-11,13,15H,4-8,12,19H2,1-3H3,(H,20,21)
InChIKeyJGAMAYXVZXRNOS-UHFFFAOYSA-N
MW339.50 g/mol
LogP4.68
Rot. Bonds11

About 3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-butylhexanoic acid

3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-butylhexanoic acid (PubChem CID 174976640) has the molecular formula C18H29NO3S and a molecular weight of 339.50 g/mol. Its IUPAC name is 3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-butylhexanoic acid.

Molecular Properties

Compound Name3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-butylhexanoic acid
PubChem CID174976640
Molecular FormulaC18H29NO3S
Molecular Weight339.50 g/mol
Exact Mass339.19
IUPAC Name3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-butylhexanoic acid
SMILESCCCCC(C(=O)O)C(CCC)CSc1cc(OC)ccc1N
InChIInChI=1S/C18H29NO3S/c1-4-6-8-15(18(20)21)13(7-5-2)12-23-17-11-14(22-3)9-10-16(17)19/h9-11,13,15H,4-8,12,19H2,1-3H3,(H,20,21)
InChIKeyJGAMAYXVZXRNOS-UHFFFAOYSA-N
XLogP4.68
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-ethylhexanoic acid
CID 146268756
3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79630325
4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid
CID 79511170
1-amino-3-(2-amino-5-methoxyphenyl)sulfanylpropan-2-ol
CID 104643516
2-(2-amino-5-methoxyphenyl)octanoic acid
CID 106987315
4-(2-amino-5-methoxyphenyl)sulfanyl-N,N-diethylbutanamide
CID 79518808
2-(2-amino-5-methoxyphenyl)sulfanyl-N-methylacetamide
CID 79519027
6-(2-amino-5-methoxyphenyl)sulfanylhexan-1-ol
CID 107703997
ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate
CID 79511079
2-(2-amino-5-methoxyphenyl)sulfanyl-N-butan-2-ylacetamide
CID 79518792
(2S)-2-[(1S)-1-(3,5-dimethoxyphenyl)ethyl]heptanoic acid
CID 125467434
2-(2-amino-4-methoxyphenoxy)pentanoic acid
CID 83037048

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-butylhexanoic acid?
The IUPAC name of 3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-butylhexanoic acid (CID 174976640) is 3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-butylhexanoic acid.
What is the SMILES notation for 3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-butylhexanoic acid?
The canonical SMILES for 3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-butylhexanoic acid is CCCCC(C(=O)O)C(CCC)CSc1cc(OC)ccc1N.
What is the InChIKey of 3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-butylhexanoic acid?
The InChIKey is JGAMAYXVZXRNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3S/c1-4-6-8-15(18(20)21)13(7-5-2)12-23-17-11-14(22-3)9-10-16(17)19/h9-11,13,15H,4-8,12,19H2,1-3H3,(H,20,21).
What are the key properties of 3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-butylhexanoic acid?
3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-butylhexanoic acid has a molecular weight of 339.50 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-butylhexanoic acid is sourced from PubChem (CID 174976640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).