2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid

C14H20N2O3S — CID 106312233

IUPAC2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(N)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-9-3-5-10(6-4-9)12(15)13(17)16-11(14(18)19)7-8-20-2/h3-6,11-12H,7-8,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVFFRSOQAQGLWII-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.32
Rot. Bonds7

About 2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 106312233) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID106312233
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(N)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-9-3-5-10(6-4-9)12(15)13(17)16-11(14(18)19)7-8-20-2/h3-6,11-12H,7-8,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVFFRSOQAQGLWII-UHFFFAOYSA-N
XLogP1.32
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(4-methylphenyl)-N-(1-methylsulfanylbutan-2-yl)acetamide
CID 106312729
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78985510
(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]pentanoic acid
CID 103869746
2-amino-2-(4-methylphenyl)-N-(5-methylsulfanylpentyl)acetamide
CID 106312958
(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 133109042
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 88820578
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73351643
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
(2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 92923334
2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61181164
2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108891031

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 106312233) is 2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(N)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VFFRSOQAQGLWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-9-3-5-10(6-4-9)12(15)13(17)16-11(14(18)19)7-8-20-2/h3-6,11-12H,7-8,15H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 296.39 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 106312233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).