4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid

C10H16N2O5 — CID 55110091

IUPAC4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C1CCCOC1)C(=O)O
InChIInChI=1S/C10H16N2O5/c11-8(13)4-7(10(15)16)12-9(14)6-2-1-3-17-5-6/h6-7H,1-5H2,(H2,11,13)(H,12,14)(H,15,16)
InChIKeyFZCKUJCETXKYIR-UHFFFAOYSA-N
MW244.25 g/mol
LogP-1.14
Rot. Bonds5

About 4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid

4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid (PubChem CID 55110091) has the molecular formula C10H16N2O5 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid
PubChem CID55110091
Molecular FormulaC10H16N2O5
Molecular Weight244.25 g/mol
Exact Mass244.11
IUPAC Name4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C1CCCOC1)C(=O)O
InChIInChI=1S/C10H16N2O5/c11-8(13)4-7(10(15)16)12-9(14)6-2-1-3-17-5-6/h6-7H,1-5H2,(H2,11,13)(H,12,14)(H,15,16)
InChIKeyFZCKUJCETXKYIR-UHFFFAOYSA-N
XLogP-1.14
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(oxane-3-carbonylamino)-3-phenylpropanoic acid
CID 103804303
3-(oxane-3-carbonylamino)butanoic acid
CID 62759193
6-diazo-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoic acid
CID 170436844
4-amino-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-oxobutanoic acid
CID 114226143
3-methyl-2-(oxane-3-carbonylamino)butanoic acid
CID 62758810
N-[(2R)-1-aminopropan-2-yl]oxane-3-carboxamide
CID 104873146
(2R)-4-hydroxy-2-(oxolane-3-carbonylamino)butanoic acid
CID 107823475
(2S)-3-methyl-2-(oxane-3-carbonylamino)butanoic acid
CID 62759763
(2S)-4-amino-2-[(1-methylpiperidine-4-carbonyl)amino]-4-oxobutanoic acid
CID 110837241
oxane-3-carboxamide
CID 22714381
(2R)-4-amino-2-[(3,3-difluorocyclopentanecarbonyl)amino]-4-oxobutanoic acid
CID 114226244
4-amino-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-oxobutanoic acid
CID 43092294

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid (CID 55110091) is 4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid is NC(=O)CC(NC(=O)C1CCCOC1)C(=O)O.
What is the InChIKey of 4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid?
The InChIKey is FZCKUJCETXKYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5/c11-8(13)4-7(10(15)16)12-9(14)6-2-1-3-17-5-6/h6-7H,1-5H2,(H2,11,13)(H,12,14)(H,15,16).
What are the key properties of 4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid?
4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid has a molecular weight of 244.25 g/mol, XLogP of -1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 55110091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).