(2S)-2-amino-4-(hydroxymethylamino)-4-oxobutanoic acid

C5H10N2O4 — CID 87096185

IUPAC(2S)-2-amino-4-(hydroxymethylamino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)NCO)C(=O)O
InChIInChI=1S/C5H10N2O4/c6-3(5(10)11)1-4(9)7-2-8/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1
InChIKeyMJAMVIZTMDSXFI-VKHMYHEASA-N
MW162.14 g/mol
LogP-2.15
Rot. Bonds4

About (2S)-2-amino-4-(hydroxymethylamino)-4-oxobutanoic acid

(2S)-2-amino-4-(hydroxymethylamino)-4-oxobutanoic acid (PubChem CID 87096185) has the molecular formula C5H10N2O4 and a molecular weight of 162.14 g/mol. Its IUPAC name is (2S)-2-amino-4-(hydroxymethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(hydroxymethylamino)-4-oxobutanoic acid
PubChem CID87096185
Molecular FormulaC5H10N2O4
Molecular Weight162.14 g/mol
Exact Mass162.06
IUPAC Name(2S)-2-amino-4-(hydroxymethylamino)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)NCO)C(=O)O
InChIInChI=1S/C5H10N2O4/c6-3(5(10)11)1-4(9)7-2-8/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1
InChIKeyMJAMVIZTMDSXFI-VKHMYHEASA-N
XLogP-2.15
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 5-2.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-4-(methylamino)-4-oxobutanoic acid;hydrochloride
CID 141227673
(2S)-2-amino-4-(octylamino)-4-oxobutanoic acid
CID 167206588
2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid
CID 115181137
(2R)-2-amino-4-formamido-4-oxobutanoic acid
CID 131868745
(2S)-2-amino-4-[2-(diethylamino)ethylamino]-4-oxobutanoic acid
CID 131886463
2-amino-4-oxo-4-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]butanoic acid
CID 157157013
(2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid
CID 169059714
2-amino-3-(3-aminobutanoylamino)propanoic acid
CID 123589303
2-aminobutanedioic acid;selane
CID 174828111
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(hydroxymethylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(hydroxymethylamino)-4-oxobutanoic acid (CID 87096185) is (2S)-2-amino-4-(hydroxymethylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(hydroxymethylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(hydroxymethylamino)-4-oxobutanoic acid is N[C@@H](CC(=O)NCO)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(hydroxymethylamino)-4-oxobutanoic acid?
The InChIKey is MJAMVIZTMDSXFI-VKHMYHEASA-N. The full InChI is InChI=1S/C5H10N2O4/c6-3(5(10)11)1-4(9)7-2-8/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1.
What are the key properties of (2S)-2-amino-4-(hydroxymethylamino)-4-oxobutanoic acid?
(2S)-2-amino-4-(hydroxymethylamino)-4-oxobutanoic acid has a molecular weight of 162.14 g/mol, XLogP of -2.15, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(hydroxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 87096185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).