2-hydroxyethyl (2S)-2,4-diamino-4-oxobutanoate

C6H12N2O4 — CID 87512081

IUPAC2-hydroxyethyl (2S)-2,4-diamino-4-oxobutanoate
SMILESNC(=O)C[C@H](N)C(=O)OCCO
InChIInChI=1S/C6H12N2O4/c7-4(3-5(8)10)6(11)12-2-1-9/h4,9H,1-3,7H2,(H2,8,10)/t4-/m0/s1
InChIKeyMAUIHCAOJPLKDG-BYPYZUCNSA-N
MW176.17 g/mol
LogP-2.28
Rot. Bonds5

About 2-hydroxyethyl (2S)-2,4-diamino-4-oxobutanoate

2-hydroxyethyl (2S)-2,4-diamino-4-oxobutanoate (PubChem CID 87512081) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is 2-hydroxyethyl (2S)-2,4-diamino-4-oxobutanoate.

Molecular Properties

Compound Name2-hydroxyethyl (2S)-2,4-diamino-4-oxobutanoate
PubChem CID87512081
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name2-hydroxyethyl (2S)-2,4-diamino-4-oxobutanoate
SMILESNC(=O)C[C@H](N)C(=O)OCCO
InChIInChI=1S/C6H12N2O4/c7-4(3-5(8)10)6(11)12-2-1-9/h4,9H,1-3,7H2,(H2,8,10)/t4-/m0/s1
InChIKeyMAUIHCAOJPLKDG-BYPYZUCNSA-N
XLogP-2.28
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-2.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-aminopropyl (2S)-2,4-diamino-4-oxobutanoate
CID 139681712
2-hydroxyethyl (2S)-2-amino-3-hydroxypropanoate
CID 174781046
2-[(2S)-2,4-diamino-4-oxobutanoyl]oxyethanesulfonic acid
CID 174360579
2-aminoethanol;2,4-diamino-4-oxobutanoic acid
CID 174977424
bis(2,4-diamino-4-oxobutanoic acid);palladium
CID 3531876
(2R)-2,4-diamino-4-oxobutanoate
CID 5460878
(2R)-2,4-diamino-4-oxobutanoic acid;hydrochloride
CID 135331136
sodium;hydride;2-hydroxyethyl (2S)-2-aminopropanoate
CID 174523367
3-amino-4-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-oxobutanamide
CID 82695564
2-(2-hydroxyethoxy)ethyl 2-amino-4-hydroxypentanoate
CID 156687732
3-amino-5-hydroxypentanamide
CID 154064496
magnesium;(2S)-2,4-diamino-4-oxobutanoic acid;hydride
CID 174719447

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (2S)-2,4-diamino-4-oxobutanoate?
The IUPAC name of 2-hydroxyethyl (2S)-2,4-diamino-4-oxobutanoate (CID 87512081) is 2-hydroxyethyl (2S)-2,4-diamino-4-oxobutanoate.
What is the SMILES notation for 2-hydroxyethyl (2S)-2,4-diamino-4-oxobutanoate?
The canonical SMILES for 2-hydroxyethyl (2S)-2,4-diamino-4-oxobutanoate is NC(=O)C[C@H](N)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl (2S)-2,4-diamino-4-oxobutanoate?
The InChIKey is MAUIHCAOJPLKDG-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H12N2O4/c7-4(3-5(8)10)6(11)12-2-1-9/h4,9H,1-3,7H2,(H2,8,10)/t4-/m0/s1.
What are the key properties of 2-hydroxyethyl (2S)-2,4-diamino-4-oxobutanoate?
2-hydroxyethyl (2S)-2,4-diamino-4-oxobutanoate has a molecular weight of 176.17 g/mol, XLogP of -2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (2S)-2,4-diamino-4-oxobutanoate is sourced from PubChem (CID 87512081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).