3-amino-4-(2,2-dimethoxyethylamino)-4-oxobutanoic acid

C8H16N2O5 — CID 64896338

IUPAC3-amino-4-(2,2-dimethoxyethylamino)-4-oxobutanoic acid
SMILESCOC(CNC(=O)C(N)CC(=O)O)OC
InChIInChI=1S/C8H16N2O5/c1-14-7(15-2)4-10-8(13)5(9)3-6(11)12/h5,7H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyNCLOJXIACULMNK-UHFFFAOYSA-N
MW220.22 g/mol
LogP-1.48
Rot. Bonds7

About 3-amino-4-(2,2-dimethoxyethylamino)-4-oxobutanoic acid

3-amino-4-(2,2-dimethoxyethylamino)-4-oxobutanoic acid (PubChem CID 64896338) has the molecular formula C8H16N2O5 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3-amino-4-(2,2-dimethoxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(2,2-dimethoxyethylamino)-4-oxobutanoic acid
PubChem CID64896338
Molecular FormulaC8H16N2O5
Molecular Weight220.22 g/mol
Exact Mass220.11
IUPAC Name3-amino-4-(2,2-dimethoxyethylamino)-4-oxobutanoic acid
SMILESCOC(CNC(=O)C(N)CC(=O)O)OC
InChIInChI=1S/C8H16N2O5/c1-14-7(15-2)4-10-8(13)5(9)3-6(11)12/h5,7H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyNCLOJXIACULMNK-UHFFFAOYSA-N
XLogP-1.48
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2,2-dimethoxyethyl)pentanamide
CID 61274915
(2R)-2-amino-N-(2,2-dimethoxyethyl)propanamide
CID 78973572
4-(2-aminobutanoylamino)-3-methoxybutanoic acid
CID 103157192
4-[(2-amino-3-methoxypropanoyl)amino]-3-methoxybutanoic acid
CID 103157306
(3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid
CID 7019995
3-amino-4-[(2-methoxy-2-methylpropyl)amino]-4-oxobutanoic acid
CID 104761265
3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid
CID 64896534
2,2-dimethoxyethylcarbamic acid
CID 18938836
3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid
CID 64895666
5-(2,2-dimethoxyethylamino)-3-methyl-5-oxopentanoic acid
CID 62965063
4-[[(2S)-2-aminohexanoyl]amino]-3-methoxybutanoic acid
CID 107146780
4-(2-aminohexanoylamino)-3-methoxybutanoic acid
CID 103157210

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,2-dimethoxyethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(2,2-dimethoxyethylamino)-4-oxobutanoic acid (CID 64896338) is 3-amino-4-(2,2-dimethoxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(2,2-dimethoxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(2,2-dimethoxyethylamino)-4-oxobutanoic acid is COC(CNC(=O)C(N)CC(=O)O)OC.
What is the InChIKey of 3-amino-4-(2,2-dimethoxyethylamino)-4-oxobutanoic acid?
The InChIKey is NCLOJXIACULMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O5/c1-14-7(15-2)4-10-8(13)5(9)3-6(11)12/h5,7H,3-4,9H2,1-2H3,(H,10,13)(H,11,12).
What are the key properties of 3-amino-4-(2,2-dimethoxyethylamino)-4-oxobutanoic acid?
3-amino-4-(2,2-dimethoxyethylamino)-4-oxobutanoic acid has a molecular weight of 220.22 g/mol, XLogP of -1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,2-dimethoxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 64896338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).