2-amino-4-(1-aminoethylideneamino)oxybutanoic acid;2-amino-N,3-dihydroxypropanamide

C9H21N5O6 — CID 174277232

IUPAC2-amino-4-(1-aminoethylideneamino)oxybutanoic acid;2-amino-N,3-dihydroxypropanamide
SMILESCC(N)=NOCCC(N)C(=O)O.NC(CO)C(=O)NO
InChIInChI=1S/C6H13N3O3.C3H8N2O3/c1-4(7)9-12-3-2-5(8)6(10)11;4-2(1-6)3(7)5-8/h5H,2-3,8H2,1H3,(H2,7,9)(H,10,11);2,6,8H,1,4H2,(H,5,7)
InChIKeyQFIRPEJGKWQZBO-UHFFFAOYSA-N
MW295.30 g/mol
LogP-3.09
Rot. Bonds7

About 2-amino-4-(1-aminoethylideneamino)oxybutanoic acid;2-amino-N,3-dihydroxypropanamide

2-amino-4-(1-aminoethylideneamino)oxybutanoic acid;2-amino-N,3-dihydroxypropanamide (PubChem CID 174277232) has the molecular formula C9H21N5O6 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-amino-4-(1-aminoethylideneamino)oxybutanoic acid;2-amino-N,3-dihydroxypropanamide.

Molecular Properties

Compound Name2-amino-4-(1-aminoethylideneamino)oxybutanoic acid;2-amino-N,3-dihydroxypropanamide
PubChem CID174277232
Molecular FormulaC9H21N5O6
Molecular Weight295.30 g/mol
Exact Mass295.15
IUPAC Name2-amino-4-(1-aminoethylideneamino)oxybutanoic acid;2-amino-N,3-dihydroxypropanamide
SMILESCC(N)=NOCCC(N)C(=O)O.NC(CO)C(=O)NO
InChIInChI=1S/C6H13N3O3.C3H8N2O3/c1-4(7)9-12-3-2-5(8)6(10)11;4-2(1-6)3(7)5-8/h5H,2-3,8H2,1H3,(H2,7,9)(H,10,11);2,6,8H,1,4H2,(H,5,7)
InChIKeyQFIRPEJGKWQZBO-UHFFFAOYSA-N
XLogP-3.09
TPSA206.51 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.30
LogP ≤ 5-3.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4-(propan-2-ylideneamino)oxybutanoic acid
CID 129083322
2-amino-4-(diaminomethylideneamino)oxybutanoic acid
CID 22376237
(2S)-2-amino-4-(diaminomethylideneamino)oxybutanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid
CID 87408943
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid
CID 88741926
2-amino-4-(3-oxobutoxy)butanoic acid
CID 146272358
(2R)-2-amino-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid
CID 106702905
(2S)-2-amino-5-(hydroxyamino)-4-methyl-5-oxopentanoic acid
CID 22809795
4-acetyloxy-2-aminobutanoic acid;methanethiol
CID 87646885
(2S)-2-amino-4-(3-methylbutoxy)butanoic acid
CID 106702741
2-amino-3-hydroxypropanoic acid;urea
CID 90283765
(2S)-2-amino-3-hydroxy(1,2,3-13C3)propanoic acid
CID 71309922
(2S)-2-amino-4-(2-methylpropoxy)butanoic acid
CID 103942646

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1-aminoethylideneamino)oxybutanoic acid;2-amino-N,3-dihydroxypropanamide?
The IUPAC name of 2-amino-4-(1-aminoethylideneamino)oxybutanoic acid;2-amino-N,3-dihydroxypropanamide (CID 174277232) is 2-amino-4-(1-aminoethylideneamino)oxybutanoic acid;2-amino-N,3-dihydroxypropanamide.
What is the SMILES notation for 2-amino-4-(1-aminoethylideneamino)oxybutanoic acid;2-amino-N,3-dihydroxypropanamide?
The canonical SMILES for 2-amino-4-(1-aminoethylideneamino)oxybutanoic acid;2-amino-N,3-dihydroxypropanamide is CC(N)=NOCCC(N)C(=O)O.NC(CO)C(=O)NO.
What is the InChIKey of 2-amino-4-(1-aminoethylideneamino)oxybutanoic acid;2-amino-N,3-dihydroxypropanamide?
The InChIKey is QFIRPEJGKWQZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O3.C3H8N2O3/c1-4(7)9-12-3-2-5(8)6(10)11;4-2(1-6)3(7)5-8/h5H,2-3,8H2,1H3,(H2,7,9)(H,10,11);2,6,8H,1,4H2,(H,5,7).
What are the key properties of 2-amino-4-(1-aminoethylideneamino)oxybutanoic acid;2-amino-N,3-dihydroxypropanamide?
2-amino-4-(1-aminoethylideneamino)oxybutanoic acid;2-amino-N,3-dihydroxypropanamide has a molecular weight of 295.30 g/mol, XLogP of -3.09, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1-aminoethylideneamino)oxybutanoic acid;2-amino-N,3-dihydroxypropanamide is sourced from PubChem (CID 174277232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).