(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-[2-(furan-2-yl)ethylidene]hydroxylamine

C12H19N3O5 — CID 173458645

IUPAC(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-[2-(furan-2-yl)ethylidene]hydroxylamine
SMILESCN[C@@H](CCC(N)=O)C(=O)O.ON=CCc1ccco1
InChIInChI=1S/C6H12N2O3.C6H7NO2/c1-8-4(6(10)11)2-3-5(7)9;8-7-4-3-6-2-1-5-9-6/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11);1-2,4-5,8H,3H2/t4-;/m0./s1
InChIKeyJRWVJHAMDISORE-WCCKRBBISA-N
MW285.30 g/mol
LogP0.21
Rot. Bonds7

About (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-[2-(furan-2-yl)ethylidene]hydroxylamine

(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-[2-(furan-2-yl)ethylidene]hydroxylamine (PubChem CID 173458645) 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-[2-(furan-2-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-[2-(furan-2-yl)ethylidene]hydroxylamine
PubChem CID173458645
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-[2-(furan-2-yl)ethylidene]hydroxylamine
SMILESCN[C@@H](CCC(N)=O)C(=O)O.ON=CCc1ccco1
InChIInChI=1S/C6H12N2O3.C6H7NO2/c1-8-4(6(10)11)2-3-5(7)9;8-7-4-3-6-2-1-5-9-6/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11);1-2,4-5,8H,3H2/t4-;/m0./s1
InChIKeyJRWVJHAMDISORE-WCCKRBBISA-N
XLogP0.21
TPSA138.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-(furan-2-ylmethyl)methanimine oxide
CID 88832530
(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
2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]pentanedioic acid
CID 61471226
(2S)-6-amino-2-(methylamino)-6-oxohexanoic acid
CID 177277672
2-(furan-2-ylmethylcarbamoylamino)pentanedioic acid
CID 61189328
4-amino-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 61471638
(2S)-5-amino-2-anilino-5-oxopentanoic acid
CID 54197392
(2R)-4-amino-2-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826195
2-(furan-2-ylmethylcarbamoylamino)pentanoic acid
CID 61188799
(2R)-2-(furan-2-ylmethyl)-3-methoxy-3-oxopropanoic acid
CID 97184369
CID 68604008
CID 68604008

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-[2-(furan-2-yl)ethylidene]hydroxylamine?
The IUPAC name of (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-[2-(furan-2-yl)ethylidene]hydroxylamine (CID 173458645) is (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-[2-(furan-2-yl)ethylidene]hydroxylamine.
What is the SMILES notation for (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-[2-(furan-2-yl)ethylidene]hydroxylamine?
The canonical SMILES for (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-[2-(furan-2-yl)ethylidene]hydroxylamine is CN[C@@H](CCC(N)=O)C(=O)O.ON=CCc1ccco1.
What is the InChIKey of (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-[2-(furan-2-yl)ethylidene]hydroxylamine?
The InChIKey is JRWVJHAMDISORE-WCCKRBBISA-N. The full InChI is InChI=1S/C6H12N2O3.C6H7NO2/c1-8-4(6(10)11)2-3-5(7)9;8-7-4-3-6-2-1-5-9-6/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11);1-2,4-5,8H,3H2/t4-;/m0./s1.
What are the key properties of (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-[2-(furan-2-yl)ethylidene]hydroxylamine?
(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-[2-(furan-2-yl)ethylidene]hydroxylamine has a molecular weight of 285.30 g/mol, XLogP of 0.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-[2-(furan-2-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 173458645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).