2-[(4-amino-3-sulfanylphenyl)methyl]butanoic acid

C11H15NO2S — CID 116998456

IUPAC2-[(4-amino-3-sulfanylphenyl)methyl]butanoic acid
SMILESCCC(Cc1ccc(N)c(S)c1)C(=O)O
InChIInChI=1S/C11H15NO2S/c1-2-8(11(13)14)5-7-3-4-9(12)10(15)6-7/h3-4,6,8,15H,2,5,12H2,1H3,(H,13,14)
InChIKeyMNLKEVKBKPOAQF-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.21
Rot. Bonds4

About 2-[(4-amino-3-sulfanylphenyl)methyl]butanoic acid

2-[(4-amino-3-sulfanylphenyl)methyl]butanoic acid (PubChem CID 116998456) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-[(4-amino-3-sulfanylphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-amino-3-sulfanylphenyl)methyl]butanoic acid
PubChem CID116998456
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-[(4-amino-3-sulfanylphenyl)methyl]butanoic acid
SMILESCCC(Cc1ccc(N)c(S)c1)C(=O)O
InChIInChI=1S/C11H15NO2S/c1-2-8(11(13)14)5-7-3-4-9(12)10(15)6-7/h3-4,6,8,15H,2,5,12H2,1H3,(H,13,14)
InChIKeyMNLKEVKBKPOAQF-UHFFFAOYSA-N
XLogP2.21
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
CID 94240674
2-(naphthalen-2-ylmethyl)butanoic acid
CID 77427365
methyl 2-[(4-amino-3-sulfanylphenyl)methyl]-3-methylbutanoate
CID 116998464
2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid
CID 116999798
2-amino-3-(4-amino-3-sulfanylphenyl)propan-1-ol
CID 116998435
2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid
CID 116930626
2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid
CID 21120243
4-(4-amino-3-sulfanylphenyl)butan-2-one
CID 116994252
2-[(4-butan-2-ylphenyl)methyl]butanoic acid
CID 116930604
2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid
CID 116930605
2-[(3-amino-4-methoxyphenyl)methyl]pentanoic acid
CID 142143859
2-[(6-chloro-3-pyridinyl)methyl]butanoic acid
CID 83067082

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-sulfanylphenyl)methyl]butanoic acid?
The IUPAC name of 2-[(4-amino-3-sulfanylphenyl)methyl]butanoic acid (CID 116998456) is 2-[(4-amino-3-sulfanylphenyl)methyl]butanoic acid.
What is the SMILES notation for 2-[(4-amino-3-sulfanylphenyl)methyl]butanoic acid?
The canonical SMILES for 2-[(4-amino-3-sulfanylphenyl)methyl]butanoic acid is CCC(Cc1ccc(N)c(S)c1)C(=O)O.
What is the InChIKey of 2-[(4-amino-3-sulfanylphenyl)methyl]butanoic acid?
The InChIKey is MNLKEVKBKPOAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-2-8(11(13)14)5-7-3-4-9(12)10(15)6-7/h3-4,6,8,15H,2,5,12H2,1H3,(H,13,14).
What are the key properties of 2-[(4-amino-3-sulfanylphenyl)methyl]butanoic acid?
2-[(4-amino-3-sulfanylphenyl)methyl]butanoic acid has a molecular weight of 225.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-sulfanylphenyl)methyl]butanoic acid is sourced from PubChem (CID 116998456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).