(2S)-2-[acetyl(methyl)amino]-2-methyl-3-(methylamino)propanoic acid

C8H16N2O3 — CID 54541080

IUPAC(2S)-2-[acetyl(methyl)amino]-2-methyl-3-(methylamino)propanoic acid
SMILESCNC[C@@](C)(C(=O)O)N(C)C(C)=O
InChIInChI=1S/C8H16N2O3/c1-6(11)10(4)8(2,5-9-3)7(12)13/h9H,5H2,1-4H3,(H,12,13)/t8-/m0/s1
InChIKeyZDFYZPDHOIXYDI-QMMMGPOBSA-N
MW188.23 g/mol
LogP-0.47
Rot. Bonds4

About (2S)-2-[acetyl(methyl)amino]-2-methyl-3-(methylamino)propanoic acid

(2S)-2-[acetyl(methyl)amino]-2-methyl-3-(methylamino)propanoic acid (PubChem CID 54541080) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is (2S)-2-[acetyl(methyl)amino]-2-methyl-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl(methyl)amino]-2-methyl-3-(methylamino)propanoic acid
PubChem CID54541080
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name(2S)-2-[acetyl(methyl)amino]-2-methyl-3-(methylamino)propanoic acid
SMILESCNC[C@@](C)(C(=O)O)N(C)C(C)=O
InChIInChI=1S/C8H16N2O3/c1-6(11)10(4)8(2,5-9-3)7(12)13/h9H,5H2,1-4H3,(H,12,13)/t8-/m0/s1
InChIKeyZDFYZPDHOIXYDI-QMMMGPOBSA-N
XLogP-0.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ala-Ala-Ala
CID 5478845
2-[2-(2-Aminopropanoylamino)propanoylamino]propanoic acid
CID 263468
(2S)-2-[[2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl]amino]propanoic acid
CID 44448460
H-Ala-Ala-D-Ala-OH
CID 111104
H-Ala-D-Ala-Ala-OH
CID 7017967
N-Acetyl-L-alanyl-L-alanyl-L-alanine
CID 5483957
(2R)-2-[[(2R)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoic acid
CID 44384607
[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]azanium
CID 102014683
H-D-Ala-D-Ala-D-Ala-OH
CID 6993391
H-D-Ala-Ala-Ala-OH
CID 7018170
3-Amino-2-acetamidopropanoic acid
CID 12760441
N-Acetyl-Ala-Ala-Ala
CID 16218926

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(methyl)amino]-2-methyl-3-(methylamino)propanoic acid?
The IUPAC name of (2S)-2-[acetyl(methyl)amino]-2-methyl-3-(methylamino)propanoic acid (CID 54541080) is (2S)-2-[acetyl(methyl)amino]-2-methyl-3-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[acetyl(methyl)amino]-2-methyl-3-(methylamino)propanoic acid?
The canonical SMILES for (2S)-2-[acetyl(methyl)amino]-2-methyl-3-(methylamino)propanoic acid is CNC[C@@](C)(C(=O)O)N(C)C(C)=O.
What is the InChIKey of (2S)-2-[acetyl(methyl)amino]-2-methyl-3-(methylamino)propanoic acid?
The InChIKey is ZDFYZPDHOIXYDI-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H16N2O3/c1-6(11)10(4)8(2,5-9-3)7(12)13/h9H,5H2,1-4H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-[acetyl(methyl)amino]-2-methyl-3-(methylamino)propanoic acid?
(2S)-2-[acetyl(methyl)amino]-2-methyl-3-(methylamino)propanoic acid has a molecular weight of 188.23 g/mol, XLogP of -0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(methyl)amino]-2-methyl-3-(methylamino)propanoic acid is sourced from PubChem (CID 54541080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).