2,3-diamino-3-(4-propan-2-ylsulfanylphenyl)propanoic acid

C12H18N2O2S — CID 116942259

IUPAC2,3-diamino-3-(4-propan-2-ylsulfanylphenyl)propanoic acid
SMILESCC(C)Sc1ccc(C(N)C(N)C(=O)O)cc1
InChIInChI=1S/C12H18N2O2S/c1-7(2)17-9-5-3-8(4-6-9)10(13)11(14)12(15)16/h3-7,10-11H,13-14H2,1-2H3,(H,15,16)
InChIKeyINXIQPSVKRWJOU-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.60
Rot. Bonds5

About 2,3-diamino-3-(4-propan-2-ylsulfanylphenyl)propanoic acid

2,3-diamino-3-(4-propan-2-ylsulfanylphenyl)propanoic acid (PubChem CID 116942259) has the molecular formula C12H18N2O2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 2,3-diamino-3-(4-propan-2-ylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2,3-diamino-3-(4-propan-2-ylsulfanylphenyl)propanoic acid
PubChem CID116942259
Molecular FormulaC12H18N2O2S
Molecular Weight254.36 g/mol
Exact Mass254.11
IUPAC Name2,3-diamino-3-(4-propan-2-ylsulfanylphenyl)propanoic acid
SMILESCC(C)Sc1ccc(C(N)C(N)C(=O)O)cc1
InChIInChI=1S/C12H18N2O2S/c1-7(2)17-9-5-3-8(4-6-9)10(13)11(14)12(15)16/h3-7,10-11H,13-14H2,1-2H3,(H,15,16)
InChIKeyINXIQPSVKRWJOU-UHFFFAOYSA-N
XLogP1.60
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-propan-2-ylsulfanylphenyl)butanoic acid
CID 16640883
2,3-diamino-3-(4-bromophenyl)propanoic acid
CID 116942182
(2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoic acid
CID 11019837
1-[amino-(4-propan-2-ylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116943125
2-(4-propan-2-ylsulfanylphenyl)propanoate
CID 78422660
(1S)-1-(4-propan-2-ylsulfanylphenyl)ethanol
CID 78951591
bis(4-propan-2-ylsulfanylphenyl)methanone
CID 134098559
(1S)-1-(4-propan-2-ylsulfanylphenyl)propan-1-amine
CID 95422491
2-fluoro-2-(4-propan-2-ylsulfanylphenyl)ethanamine
CID 105425831
(4-propan-2-ylsulfanylphenyl)carbamic acid
CID 115170656
2-chloro-1-(4-propan-2-ylsulfanylphenyl)ethanamine
CID 116937585
2-(4-butan-2-ylphenyl)sulfanylpropanoic acid
CID 116852395

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-3-(4-propan-2-ylsulfanylphenyl)propanoic acid?
The IUPAC name of 2,3-diamino-3-(4-propan-2-ylsulfanylphenyl)propanoic acid (CID 116942259) is 2,3-diamino-3-(4-propan-2-ylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 2,3-diamino-3-(4-propan-2-ylsulfanylphenyl)propanoic acid?
The canonical SMILES for 2,3-diamino-3-(4-propan-2-ylsulfanylphenyl)propanoic acid is CC(C)Sc1ccc(C(N)C(N)C(=O)O)cc1.
What is the InChIKey of 2,3-diamino-3-(4-propan-2-ylsulfanylphenyl)propanoic acid?
The InChIKey is INXIQPSVKRWJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-7(2)17-9-5-3-8(4-6-9)10(13)11(14)12(15)16/h3-7,10-11H,13-14H2,1-2H3,(H,15,16).
What are the key properties of 2,3-diamino-3-(4-propan-2-ylsulfanylphenyl)propanoic acid?
2,3-diamino-3-(4-propan-2-ylsulfanylphenyl)propanoic acid has a molecular weight of 254.36 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-3-(4-propan-2-ylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 116942259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).