2-(3-nitrooxypropoxycarbonylamino)-3-(3-nitrooxypropoxycarbonylsulfanyl)propanoic acid

C11H17N3O12S — CID 59287637

IUPAC2-(3-nitrooxypropoxycarbonylamino)-3-(3-nitrooxypropoxycarbonylsulfanyl)propanoic acid
SMILESO=C(NC(CSC(=O)OCCCO[N+](=O)[O-])C(=O)O)OCCCO[N+](=O)[O-]
InChIInChI=1S/C11H17N3O12S/c15-9(16)8(12-10(17)23-3-1-5-25-13(19)20)7-27-11(18)24-4-2-6-26-14(21)22/h8H,1-7H2,(H,12,17)(H,15,16)
InChIKeyGTWBFIAGFCWWOL-UHFFFAOYSA-N
MW415.33 g/mol
LogP0.23
Rot. Bonds14

About 2-(3-nitrooxypropoxycarbonylamino)-3-(3-nitrooxypropoxycarbonylsulfanyl)propanoic acid

2-(3-nitrooxypropoxycarbonylamino)-3-(3-nitrooxypropoxycarbonylsulfanyl)propanoic acid (PubChem CID 59287637) has the molecular formula C11H17N3O12S and a molecular weight of 415.33 g/mol. Its IUPAC name is 2-(3-nitrooxypropoxycarbonylamino)-3-(3-nitrooxypropoxycarbonylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(3-nitrooxypropoxycarbonylamino)-3-(3-nitrooxypropoxycarbonylsulfanyl)propanoic acid
PubChem CID59287637
Molecular FormulaC11H17N3O12S
Molecular Weight415.33 g/mol
Exact Mass415.05
IUPAC Name2-(3-nitrooxypropoxycarbonylamino)-3-(3-nitrooxypropoxycarbonylsulfanyl)propanoic acid
SMILESO=C(NC(CSC(=O)OCCCO[N+](=O)[O-])C(=O)O)OCCCO[N+](=O)[O-]
InChIInChI=1S/C11H17N3O12S/c15-9(16)8(12-10(17)23-3-1-5-25-13(19)20)7-27-11(18)24-4-2-6-26-14(21)22/h8H,1-7H2,(H,12,17)(H,15,16)
InChIKeyGTWBFIAGFCWWOL-UHFFFAOYSA-N
XLogP0.23
TPSA206.67 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.33
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(4-nitrooxybutoxycarbonylamino)-4-oxobutanoic acid
CID 89078958
(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199
4-nitrooxybutyl 2-(4-nitrooxybutanoylamino)-3-(4-nitrooxybutanoylsulfanyl)propanoate
CID 59287512
4-(dihydroxyamino)oxybutyl 2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylamino]-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylsulfanyl]propanoate
CID 89081425
4-nitrooxybutyl 2-acetamido-3-methylsulfanylpropanoate
CID 143078531
2-(butoxycarbonylamino)-3-(diethoxyphosphorylmethylsulfanyl)propanoic acid
CID 87883199
2-amino-6-(6-nitrooxyhexoxycarbonylamino)hexanoic acid
CID 59287757
3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid
CID 89040713
bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 59287598
bis(3-nitrooxypropyl) (E)-but-2-enedioate
CID 150060929
(2R)-2-[5-[[(2R)-1,1-dihydroxy-3-(methyldisulfanyl)propan-2-yl]carbamoyloxy]pentoxycarbonylamino]-3-methylsulfanylpropanoic acid
CID 89160846
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrooxypropoxycarbonylamino)-3-(3-nitrooxypropoxycarbonylsulfanyl)propanoic acid?
The IUPAC name of 2-(3-nitrooxypropoxycarbonylamino)-3-(3-nitrooxypropoxycarbonylsulfanyl)propanoic acid (CID 59287637) is 2-(3-nitrooxypropoxycarbonylamino)-3-(3-nitrooxypropoxycarbonylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(3-nitrooxypropoxycarbonylamino)-3-(3-nitrooxypropoxycarbonylsulfanyl)propanoic acid?
The canonical SMILES for 2-(3-nitrooxypropoxycarbonylamino)-3-(3-nitrooxypropoxycarbonylsulfanyl)propanoic acid is O=C(NC(CSC(=O)OCCCO[N+](=O)[O-])C(=O)O)OCCCO[N+](=O)[O-].
What is the InChIKey of 2-(3-nitrooxypropoxycarbonylamino)-3-(3-nitrooxypropoxycarbonylsulfanyl)propanoic acid?
The InChIKey is GTWBFIAGFCWWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O12S/c15-9(16)8(12-10(17)23-3-1-5-25-13(19)20)7-27-11(18)24-4-2-6-26-14(21)22/h8H,1-7H2,(H,12,17)(H,15,16).
What are the key properties of 2-(3-nitrooxypropoxycarbonylamino)-3-(3-nitrooxypropoxycarbonylsulfanyl)propanoic acid?
2-(3-nitrooxypropoxycarbonylamino)-3-(3-nitrooxypropoxycarbonylsulfanyl)propanoic acid has a molecular weight of 415.33 g/mol, XLogP of 0.23, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrooxypropoxycarbonylamino)-3-(3-nitrooxypropoxycarbonylsulfanyl)propanoic acid is sourced from PubChem (CID 59287637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).