3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid

C12H17NO2S — CID 117034739

IUPAC3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
SMILESCC(C)c1ccc(SC(N)CC(=O)O)cc1
InChIInChI=1S/C12H17NO2S/c1-8(2)9-3-5-10(6-4-9)16-11(13)7-12(14)15/h3-6,8,11H,7,13H2,1-2H3,(H,14,15)
InChIKeyTVLDMZGRJUZMSS-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.66
Rot. Bonds5

About 3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid

3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid (PubChem CID 117034739) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
PubChem CID117034739
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
SMILESCC(C)c1ccc(SC(N)CC(=O)O)cc1
InChIInChI=1S/C12H17NO2S/c1-8(2)9-3-5-10(6-4-9)16-11(13)7-12(14)15/h3-6,8,11H,7,13H2,1-2H3,(H,14,15)
InChIKeyTVLDMZGRJUZMSS-UHFFFAOYSA-N
XLogP2.66
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-(4-chlorophenyl)sulfanylpropanoic acid
CID 117034731
(3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 94425342
3-amino-4-methyl-5-(4-propan-2-ylphenyl)pentanoic acid
CID 53417419
2-amino-1-(4-propan-2-ylphenyl)sulfanylethanol
CID 117034672
3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid
CID 64894329
4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid
CID 116938199
2-amino-3-(4-propan-2-ylanilino)propanoic acid
CID 103233337
3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid
CID 117034735
3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid
CID 79146704
(3S)-3-amino-3-(4-propan-2-ylphenyl)propanamide
CID 29059873
N'-hydroxy-3-(4-propan-2-ylphenyl)sulfanylbutanimidamide
CID 54944999
4-(1-carboxypropan-2-ylsulfanyl)benzoic acid
CID 21236581

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid?
The IUPAC name of 3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid (CID 117034739) is 3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid is CC(C)c1ccc(SC(N)CC(=O)O)cc1.
What is the InChIKey of 3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid?
The InChIKey is TVLDMZGRJUZMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8(2)9-3-5-10(6-4-9)16-11(13)7-12(14)15/h3-6,8,11H,7,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid?
3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid has a molecular weight of 239.34 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 117034739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).