(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-(furan-2-ylmethyl)methanimine oxide

C12H19N3O5 — CID 88832530

IUPAC(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-(furan-2-ylmethyl)methanimine oxide
SMILESC=[N+]([O-])Cc1ccco1.CN[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C6H12N2O3.C6H7NO2/c1-8-4(6(10)11)2-3-5(7)9;1-7(8)5-6-3-2-4-9-6/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11);2-4H,1,5H2/t4-;/m0./s1
InChIKeyJWOWGNIFWBOXKN-WCCKRBBISA-N
MW285.30 g/mol
LogP-0.09
Rot. Bonds7

About (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-(furan-2-ylmethyl)methanimine oxide

(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-(furan-2-ylmethyl)methanimine oxide (PubChem CID 88832530) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-(furan-2-ylmethyl)methanimine oxide.

Molecular Properties

Compound Name(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-(furan-2-ylmethyl)methanimine oxide
PubChem CID88832530
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-(furan-2-ylmethyl)methanimine oxide
SMILESC=[N+]([O-])Cc1ccco1.CN[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C6H12N2O3.C6H7NO2/c1-8-4(6(10)11)2-3-5(7)9;1-7(8)5-6-3-2-4-9-6/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11);2-4H,1,5H2/t4-;/m0./s1
InChIKeyJWOWGNIFWBOXKN-WCCKRBBISA-N
XLogP-0.09
TPSA131.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-[2-(furan-2-yl)ethylidene]hydroxylamine
CID 173458645
(2S)-5-amino-2-[3-(furan-2-yl)propanoylamino]-5-oxopentanoic acid
CID 28779213
(2S)-5-amino-2-[[ethyl(furan-2-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 61420678
(2S)-6-amino-2-(methylamino)-6-oxohexanoic acid
CID 177277672
4-amino-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 61471638
(2R)-4-amino-2-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826195
(2S)-4-amino-2-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63716616
(2S)-5-amino-2-anilino-5-oxopentanoic acid
CID 54197392
2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]pentanedioic acid
CID 61471226
2-(furan-2-ylmethylcarbamoylamino)pentanedioic acid
CID 61189328
(2R)-2-(furan-2-ylmethyl)-3-methoxy-3-oxopropanoic acid
CID 97184369
(2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid
CID 57016969

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-(furan-2-ylmethyl)methanimine oxide?
The IUPAC name of (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-(furan-2-ylmethyl)methanimine oxide (CID 88832530) is (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-(furan-2-ylmethyl)methanimine oxide.
What is the SMILES notation for (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-(furan-2-ylmethyl)methanimine oxide?
The canonical SMILES for (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-(furan-2-ylmethyl)methanimine oxide is C=[N+]([O-])Cc1ccco1.CN[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-(furan-2-ylmethyl)methanimine oxide?
The InChIKey is JWOWGNIFWBOXKN-WCCKRBBISA-N. The full InChI is InChI=1S/C6H12N2O3.C6H7NO2/c1-8-4(6(10)11)2-3-5(7)9;1-7(8)5-6-3-2-4-9-6/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11);2-4H,1,5H2/t4-;/m0./s1.
What are the key properties of (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-(furan-2-ylmethyl)methanimine oxide?
(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-(furan-2-ylmethyl)methanimine oxide has a molecular weight of 285.30 g/mol, XLogP of -0.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-(furan-2-ylmethyl)methanimine oxide is sourced from PubChem (CID 88832530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).