(2S)-4-(2-hydroxypropylamino)-2-(methylamino)-4-oxobutanoic acid

C8H16N2O4 — CID 59693559

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

About (2S)-4-(2-hydroxypropylamino)-2-(methylamino)-4-oxobutanoic acid

(2S)-4-(2-hydroxypropylamino)-2-(methylamino)-4-oxobutanoic acid (PubChem CID 59693559) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is (2S)-4-(2-hydroxypropylamino)-2-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(2-hydroxypropylamino)-2-(methylamino)-4-oxobutanoic acid
PubChem CID59693559
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name(2S)-4-(2-hydroxypropylamino)-2-(methylamino)-4-oxobutanoic acid
SMILESCN[C@@H](CC(=O)NCC(C)O)C(=O)O
InChIInChI=1S/C8H16N2O4/c1-5(11)4-10-7(12)3-6(9-2)8(13)14/h5-6,9,11H,3-4H2,1-2H3,(H,10,12)(H,13,14)/t5?,6-/m0/s1
InChIKeyJVWISYRRFUILSL-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

(2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid
CID 2211191
2-bromo-N-(2-hydroxypropyl)acetamide
CID 63679537
N-(2-hydroxypropyl)-3-methylpentanamide
CID 114875363
N-[(2S)-2-hydroxypropyl]-3-methylpentanamide
CID 104982256
4-amino-N-[(2S)-2-hydroxypropyl]-3-methylbutanamide
CID 107221231
N-[(2S)-2-hydroxypropyl]-3-oxobutanamide
CID 107856858
ethene;2-(methylamino)butanedioic acid
CID 174781740
(2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid
CID 57178792
(2R)-3-(3-aminopropanoylamino)-2-(methylamino)propanoic acid
CID 121428706
N-[(2S)-2-hydroxypropyl]-4-methylpentanamide
CID 83030953
(2R)-2-[[(2R)-2-hydroxypropyl]carbamoylamino]-4-methylpentanoic acid
CID 7640764
3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid
CID 90177526

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-hydroxypropylamino)-2-(methylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(2-hydroxypropylamino)-2-(methylamino)-4-oxobutanoic acid (CID 59693559) is (2S)-4-(2-hydroxypropylamino)-2-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(2-hydroxypropylamino)-2-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(2-hydroxypropylamino)-2-(methylamino)-4-oxobutanoic acid is CN[C@@H](CC(=O)NCC(C)O)C(=O)O.
What is the InChIKey of (2S)-4-(2-hydroxypropylamino)-2-(methylamino)-4-oxobutanoic acid?
The InChIKey is JVWISYRRFUILSL-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-5(11)4-10-7(12)3-6(9-2)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-(2-hydroxypropylamino)-2-(methylamino)-4-oxobutanoic acid?
(2S)-4-(2-hydroxypropylamino)-2-(methylamino)-4-oxobutanoic 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-(2-hydroxypropylamino)-2-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 59693559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).