3-amino-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-4-oxobutanoic acid

C9H18N2O5 — CID 64895957

IUPAC3-amino-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-4-oxobutanoic acid
SMILESCOCC(O)CN(C)C(=O)C(N)CC(=O)O
InChIInChI=1S/C9H18N2O5/c1-11(4-6(12)5-16-2)9(15)7(10)3-8(13)14/h6-7,12H,3-5,10H2,1-2H3,(H,13,14)
InChIKeyFHIJGXOZOWRTAD-UHFFFAOYSA-N
MW234.25 g/mol
LogP-1.75
Rot. Bonds7

About 3-amino-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-4-oxobutanoic acid

3-amino-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-4-oxobutanoic acid (PubChem CID 64895957) has the molecular formula C9H18N2O5 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-amino-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-4-oxobutanoic acid
PubChem CID64895957
Molecular FormulaC9H18N2O5
Molecular Weight234.25 g/mol
Exact Mass234.12
IUPAC Name3-amino-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-4-oxobutanoic acid
SMILESCOCC(O)CN(C)C(=O)C(N)CC(=O)O
InChIInChI=1S/C9H18N2O5/c1-11(4-6(12)5-16-2)9(15)7(10)3-8(13)14/h6-7,12H,3-5,10H2,1-2H3,(H,13,14)
InChIKeyFHIJGXOZOWRTAD-UHFFFAOYSA-N
XLogP-1.75
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-1.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(2-hydroxy-3-methoxypropyl)-3-methoxy-N-methylpropanamide
CID 81089598
2-amino-N-(2-hydroxy-3-methoxypropyl)-N,3,3-trimethylbutanamide
CID 76911278
3-amino-4-[methyl(2-methylpropyl)amino]-4-oxobutanoic acid
CID 64895078
(2S)-2-amino-N-(2-hydroxy-3-methoxypropyl)-N-methyl-4-phenylbutanamide
CID 104984250
3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid
CID 64895138
(3S)-3-hydroxy-4-methoxybutanoic acid
CID 124506936
3,3,3-trifluoro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)propanamide
CID 103310159
2-acetamido-N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-sulfanylpropanamide
CID 107769331
N-(2-hydroxy-3-methoxypropyl)-N-methylbut-2-ynamide
CID 106741532
2-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]-5-methoxypentanoic acid
CID 81085623
2-[[2-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]acetyl]amino]acetic acid
CID 54999225
3-amino-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylbutanamide
CID 64678232

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-4-oxobutanoic acid (CID 64895957) is 3-amino-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-4-oxobutanoic acid is COCC(O)CN(C)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-4-oxobutanoic acid?
The InChIKey is FHIJGXOZOWRTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O5/c1-11(4-6(12)5-16-2)9(15)7(10)3-8(13)14/h6-7,12H,3-5,10H2,1-2H3,(H,13,14).
What are the key properties of 3-amino-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-4-oxobutanoic acid?
3-amino-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-4-oxobutanoic acid has a molecular weight of 234.25 g/mol, XLogP of -1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64895957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).