4-nitrooxybutyl 4-amino-2-[[(Z)-hept-5-enoyl]amino]-4-oxobutanoate

C15H25N3O7 — CID 143381173

IUPAC4-nitrooxybutyl 4-amino-2-[[(Z)-hept-5-enoyl]amino]-4-oxobutanoate
SMILESC/C=C\CCCC(=O)NC(CC(N)=O)C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C15H25N3O7/c1-2-3-4-5-8-14(20)17-12(11-13(16)19)15(21)24-9-6-7-10-25-18(22)23/h2-3,12H,4-11H2,1H3,(H2,16,19)(H,17,20)/b3-2-
InChIKeyFPWNAPUFDVPDNU-IHWYPQMZSA-N
MW359.38 g/mol
LogP0.62
Rot. Bonds14

About 4-nitrooxybutyl 4-amino-2-[[(Z)-hept-5-enoyl]amino]-4-oxobutanoate

4-nitrooxybutyl 4-amino-2-[[(Z)-hept-5-enoyl]amino]-4-oxobutanoate (PubChem CID 143381173) has the molecular formula C15H25N3O7 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-nitrooxybutyl 4-amino-2-[[(Z)-hept-5-enoyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-nitrooxybutyl 4-amino-2-[[(Z)-hept-5-enoyl]amino]-4-oxobutanoate
PubChem CID143381173
Molecular FormulaC15H25N3O7
Molecular Weight359.38 g/mol
Exact Mass359.17
IUPAC Name4-nitrooxybutyl 4-amino-2-[[(Z)-hept-5-enoyl]amino]-4-oxobutanoate
SMILESC/C=C\CCCC(=O)NC(CC(N)=O)C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C15H25N3O7/c1-2-3-4-5-8-14(20)17-12(11-13(16)19)15(21)24-9-6-7-10-25-18(22)23/h2-3,12H,4-11H2,1H3,(H2,16,19)(H,17,20)/b3-2-
InChIKeyFPWNAPUFDVPDNU-IHWYPQMZSA-N
XLogP0.62
TPSA150.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

4-nitrooxybutyl 2-(4-nitrooxybutanoylamino)-3-(4-nitrooxybutanoylsulfanyl)propanoate
CID 59287512
4-amino-2-(4-nitrooxybutoxycarbonylamino)-4-oxobutanoic acid
CID 89078958
2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate
CID 143381490
6-nitrooxyhexyl (Z)-oct-5-enoate
CID 146553235
4-nitrooxybutyl 2-acetamido-3-methylsulfanylpropanoate
CID 143078531
[3-nitrooxy-2-(4-nitrooxybutanoyloxy)propyl] (Z)-hept-5-enoate
CID 143381556
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843
(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 141331805
4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
CID 141442564
didocosyl (2S)-2-(tetradecanoylamino)butanedioate
CID 141249623
bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 59287598
(E)-hept-5-enamide
CID 18415105

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 4-amino-2-[[(Z)-hept-5-enoyl]amino]-4-oxobutanoate?
The IUPAC name of 4-nitrooxybutyl 4-amino-2-[[(Z)-hept-5-enoyl]amino]-4-oxobutanoate (CID 143381173) is 4-nitrooxybutyl 4-amino-2-[[(Z)-hept-5-enoyl]amino]-4-oxobutanoate.
What is the SMILES notation for 4-nitrooxybutyl 4-amino-2-[[(Z)-hept-5-enoyl]amino]-4-oxobutanoate?
The canonical SMILES for 4-nitrooxybutyl 4-amino-2-[[(Z)-hept-5-enoyl]amino]-4-oxobutanoate is C/C=C\CCCC(=O)NC(CC(N)=O)C(=O)OCCCCO[N+](=O)[O-].
What is the InChIKey of 4-nitrooxybutyl 4-amino-2-[[(Z)-hept-5-enoyl]amino]-4-oxobutanoate?
The InChIKey is FPWNAPUFDVPDNU-IHWYPQMZSA-N. The full InChI is InChI=1S/C15H25N3O7/c1-2-3-4-5-8-14(20)17-12(11-13(16)19)15(21)24-9-6-7-10-25-18(22)23/h2-3,12H,4-11H2,1H3,(H2,16,19)(H,17,20)/b3-2-.
What are the key properties of 4-nitrooxybutyl 4-amino-2-[[(Z)-hept-5-enoyl]amino]-4-oxobutanoate?
4-nitrooxybutyl 4-amino-2-[[(Z)-hept-5-enoyl]amino]-4-oxobutanoate has a molecular weight of 359.38 g/mol, XLogP of 0.62, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 4-amino-2-[[(Z)-hept-5-enoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 143381173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).