(2S)-4-hydroxy-2-[2-(methylamino)propanoylamino]butanoic acid

C8H16N2O4 — CID 107824746

IUPAC(2S)-4-hydroxy-2-[2-(methylamino)propanoylamino]butanoic acid
SMILESCNC(C)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C8H16N2O4/c1-5(9-2)7(12)10-6(3-4-11)8(13)14/h5-6,9,11H,3-4H2,1-2H3,(H,10,12)(H,13,14)/t5?,6-/m0/s1
InChIKeyXKEPCVMFHHHPSB-GDVGLLTNSA-N
MW204.23 g/mol
LogP-1.45
Rot. Bonds6

About (2S)-4-hydroxy-2-[2-(methylamino)propanoylamino]butanoic acid

(2S)-4-hydroxy-2-[2-(methylamino)propanoylamino]butanoic acid (PubChem CID 107824746) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[2-(methylamino)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[2-(methylamino)propanoylamino]butanoic acid
PubChem CID107824746
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name(2S)-4-hydroxy-2-[2-(methylamino)propanoylamino]butanoic acid
SMILESCNC(C)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C8H16N2O4/c1-5(9-2)7(12)10-6(3-4-11)8(13)14/h5-6,9,11H,3-4H2,1-2H3,(H,10,12)(H,13,14)/t5?,6-/m0/s1
InChIKeyXKEPCVMFHHHPSB-GDVGLLTNSA-N
XLogP-1.45
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[2-(methylamino)propanoylamino]pentanoic acid
CID 107564986
(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid
CID 139904392
2-[2-(carbamoylamino)propanoylamino]-4-hydroxybutanoic acid
CID 61243847
2-[[(2R)-2-aminopropanoyl]amino]-4-hydroxybutanoic acid
CID 78973168
4-hydroxy-2-(2-methylpentanoylamino)butanoic acid
CID 61243280
(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107825208
(2R)-4-hydroxy-2-(methylcarbamoylamino)butanoic acid
CID 91507162
(2S)-4-hydroxy-2-(2-propylpentanoylamino)butanoic acid
CID 107822514
2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-hydroxybutanoic acid
CID 104903232
2-[(5-amino-2-methylpentanoyl)amino]-4-hydroxybutanoic acid
CID 104684708
(2R)-2-[(5-amino-2-methylpentanoyl)amino]-4-hydroxybutanoic acid
CID 107825086
(2R)-2-[[(2R)-2-aminobutanoyl]amino]-4-hydroxybutanoic acid
CID 107825073

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[2-(methylamino)propanoylamino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[2-(methylamino)propanoylamino]butanoic acid (CID 107824746) is (2S)-4-hydroxy-2-[2-(methylamino)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[2-(methylamino)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[2-(methylamino)propanoylamino]butanoic acid is CNC(C)C(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[2-(methylamino)propanoylamino]butanoic acid?
The InChIKey is XKEPCVMFHHHPSB-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-5(9-2)7(12)10-6(3-4-11)8(13)14/h5-6,9,11H,3-4H2,1-2H3,(H,10,12)(H,13,14)/t5?,6-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[2-(methylamino)propanoylamino]butanoic acid?
(2S)-4-hydroxy-2-[2-(methylamino)propanoylamino]butanoic acid has a molecular weight of 204.23 g/mol, XLogP of -1.45, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[2-(methylamino)propanoylamino]butanoic acid is sourced from PubChem (CID 107824746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).