4-amino-2-(4-nitrooxybutoxycarbonylamino)-4-oxobutanoic acid

C9H15N3O8 — CID 89078958

IUPAC4-amino-2-(4-nitrooxybutoxycarbonylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)OCCCCO[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H15N3O8/c10-7(13)5-6(8(14)15)11-9(16)19-3-1-2-4-20-12(17)18/h6H,1-5H2,(H2,10,13)(H,11,16)(H,14,15)
InChIKeyKNMBODFEXDQUPF-UHFFFAOYSA-N
MW293.23 g/mol
LogP-0.97
Rot. Bonds10

About 4-amino-2-(4-nitrooxybutoxycarbonylamino)-4-oxobutanoic acid

4-amino-2-(4-nitrooxybutoxycarbonylamino)-4-oxobutanoic acid (PubChem CID 89078958) has the molecular formula C9H15N3O8 and a molecular weight of 293.23 g/mol. Its IUPAC name is 4-amino-2-(4-nitrooxybutoxycarbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(4-nitrooxybutoxycarbonylamino)-4-oxobutanoic acid
PubChem CID89078958
Molecular FormulaC9H15N3O8
Molecular Weight293.23 g/mol
Exact Mass293.09
IUPAC Name4-amino-2-(4-nitrooxybutoxycarbonylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)OCCCCO[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H15N3O8/c10-7(13)5-6(8(14)15)11-9(16)19-3-1-2-4-20-12(17)18/h6H,1-5H2,(H2,10,13)(H,11,16)(H,14,15)
InChIKeyKNMBODFEXDQUPF-UHFFFAOYSA-N
XLogP-0.97
TPSA171.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-nitrooxypropoxycarbonylamino)-3-(3-nitrooxypropoxycarbonylsulfanyl)propanoic acid
CID 59287637
4-nitrooxybutyl 4-amino-2-[[(Z)-hept-5-enoyl]amino]-4-oxobutanoate
CID 143381173
2-(propoxycarbonylamino)butanedioic acid
CID 142164460
acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid
CID 118383865
bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate
CID 58165121
4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 61156639
2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid
CID 132518593
4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004390
2-(butoxycarbonylamino)octanoic acid
CID 87548518
(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199
2-(6-nitrooxyhexanoylamino)-3-phenylpropanoic acid
CID 59287667
(2R)-4-amino-2-(2-methoxypropanoylamino)-4-oxobutanoic acid
CID 107821565

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-nitrooxybutoxycarbonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(4-nitrooxybutoxycarbonylamino)-4-oxobutanoic acid (CID 89078958) is 4-amino-2-(4-nitrooxybutoxycarbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(4-nitrooxybutoxycarbonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(4-nitrooxybutoxycarbonylamino)-4-oxobutanoic acid is NC(=O)CC(NC(=O)OCCCCO[N+](=O)[O-])C(=O)O.
What is the InChIKey of 4-amino-2-(4-nitrooxybutoxycarbonylamino)-4-oxobutanoic acid?
The InChIKey is KNMBODFEXDQUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O8/c10-7(13)5-6(8(14)15)11-9(16)19-3-1-2-4-20-12(17)18/h6H,1-5H2,(H2,10,13)(H,11,16)(H,14,15).
What are the key properties of 4-amino-2-(4-nitrooxybutoxycarbonylamino)-4-oxobutanoic acid?
4-amino-2-(4-nitrooxybutoxycarbonylamino)-4-oxobutanoic acid has a molecular weight of 293.23 g/mol, XLogP of -0.97, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-nitrooxybutoxycarbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 89078958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).