2-amino-3-(5-nitrooxypentoxycarbonyloxy)propanoic acid

C9H16N2O8 — CID 59287601

IUPAC2-amino-3-(5-nitrooxypentoxycarbonyloxy)propanoic acid
SMILESNC(COC(=O)OCCCCCO[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H16N2O8/c10-7(8(12)13)6-18-9(14)17-4-2-1-3-5-19-11(15)16/h7H,1-6,10H2,(H,12,13)
InChIKeyPOKYSZZHRFSLRO-UHFFFAOYSA-N
MW280.23 g/mol
LogP-0.07
Rot. Bonds10

About 2-amino-3-(5-nitrooxypentoxycarbonyloxy)propanoic acid

2-amino-3-(5-nitrooxypentoxycarbonyloxy)propanoic acid (PubChem CID 59287601) has the molecular formula C9H16N2O8 and a molecular weight of 280.23 g/mol. Its IUPAC name is 2-amino-3-(5-nitrooxypentoxycarbonyloxy)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-nitrooxypentoxycarbonyloxy)propanoic acid
PubChem CID59287601
Molecular FormulaC9H16N2O8
Molecular Weight280.23 g/mol
Exact Mass280.09
IUPAC Name2-amino-3-(5-nitrooxypentoxycarbonyloxy)propanoic acid
SMILESNC(COC(=O)OCCCCCO[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H16N2O8/c10-7(8(12)13)6-18-9(14)17-4-2-1-3-5-19-11(15)16/h7H,1-6,10H2,(H,12,13)
InChIKeyPOKYSZZHRFSLRO-UHFFFAOYSA-N
XLogP-0.07
TPSA151.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-amino-6-(6-nitrooxyhexoxycarbonylamino)hexanoic acid
CID 59287757
bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate
CID 58165121
2-amino-4-nitrooxybutanoic acid;nitric acid
CID 87110695
6-(6-nitrooxyhexanoyloxy)hexanoic acid
CID 155796489
methane;11-nitrooxyundecanoic acid
CID 173491746
6-nitrooxyhexanoic acid;hydrochloride
CID 175070596
2-amino-3-decoxypropanoic acid
CID 134329186
furan-3-yl 6-nitrooxyhexyl carbonate
CID 68734991
4-amino-2-(4-nitrooxybutoxycarbonylamino)-4-oxobutanoic acid
CID 89078958
ethane;9-nitrooxynonanoic acid
CID 173056484
ethane;8-nitrooxyoctanoic acid
CID 173056410
8-nitrooxyoctyl prop-2-enoate;hydrochloride
CID 141040606

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-nitrooxypentoxycarbonyloxy)propanoic acid?
The IUPAC name of 2-amino-3-(5-nitrooxypentoxycarbonyloxy)propanoic acid (CID 59287601) is 2-amino-3-(5-nitrooxypentoxycarbonyloxy)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-nitrooxypentoxycarbonyloxy)propanoic acid?
The canonical SMILES for 2-amino-3-(5-nitrooxypentoxycarbonyloxy)propanoic acid is NC(COC(=O)OCCCCCO[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-amino-3-(5-nitrooxypentoxycarbonyloxy)propanoic acid?
The InChIKey is POKYSZZHRFSLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O8/c10-7(8(12)13)6-18-9(14)17-4-2-1-3-5-19-11(15)16/h7H,1-6,10H2,(H,12,13).
What are the key properties of 2-amino-3-(5-nitrooxypentoxycarbonyloxy)propanoic acid?
2-amino-3-(5-nitrooxypentoxycarbonyloxy)propanoic acid has a molecular weight of 280.23 g/mol, XLogP of -0.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-nitrooxypentoxycarbonyloxy)propanoic acid is sourced from PubChem (CID 59287601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).