2-(2-nitrooxyethylamino)ethyl 2-amino-3-sulfanylpropanoate

C7H15N3O5S — CID 59287675

IUPAC2-(2-nitrooxyethylamino)ethyl 2-amino-3-sulfanylpropanoate
SMILESNC(CS)C(=O)OCCNCCO[N+](=O)[O-]
InChIInChI=1S/C7H15N3O5S/c8-6(5-16)7(11)14-3-1-9-2-4-15-10(12)13/h6,9,16H,1-5,8H2
InChIKeyPWKZHMYXDNZBLF-UHFFFAOYSA-N
MW253.28 g/mol
LogP-1.42
Rot. Bonds9

About 2-(2-nitrooxyethylamino)ethyl 2-amino-3-sulfanylpropanoate

2-(2-nitrooxyethylamino)ethyl 2-amino-3-sulfanylpropanoate (PubChem CID 59287675) has the molecular formula C7H15N3O5S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-(2-nitrooxyethylamino)ethyl 2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name2-(2-nitrooxyethylamino)ethyl 2-amino-3-sulfanylpropanoate
PubChem CID59287675
Molecular FormulaC7H15N3O5S
Molecular Weight253.28 g/mol
Exact Mass253.07
IUPAC Name2-(2-nitrooxyethylamino)ethyl 2-amino-3-sulfanylpropanoate
SMILESNC(CS)C(=O)OCCNCCO[N+](=O)[O-]
InChIInChI=1S/C7H15N3O5S/c8-6(5-16)7(11)14-3-1-9-2-4-15-10(12)13/h6,9,16H,1-5,8H2
InChIKeyPWKZHMYXDNZBLF-UHFFFAOYSA-N
XLogP-1.42
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxybutanoate
CID 59287628
2-[2-[2-[(2R)-2-amino-3-sulfanylpropanoyl]oxyethoxy]ethoxy]ethyl (2R)-2-amino-3-sulfanylpropanoate
CID 102382707
bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate
CID 58165121
3,3-dihydroxypropyl (2R)-2-amino-3-sulfanylpropanoate
CID 57042627
2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate
CID 160706746
bismuth;2-amino-3-sulfanylpropanoic acid;nitrate
CID 21146932
2-amino-4-nitrooxybutanoic acid;nitric acid
CID 87110695
(2R)-2-amino-3-sulfanylpropaneperoxoic acid
CID 91512911
bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate
CID 57148534
2-butoxyethyl (2R)-2-amino-3-sulfanylpropanoate
CID 107774143
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate
CID 174802205
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;bis(2-amino-3-sulfanylpropanoic acid)
CID 118499019

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrooxyethylamino)ethyl 2-amino-3-sulfanylpropanoate?
The IUPAC name of 2-(2-nitrooxyethylamino)ethyl 2-amino-3-sulfanylpropanoate (CID 59287675) is 2-(2-nitrooxyethylamino)ethyl 2-amino-3-sulfanylpropanoate.
What is the SMILES notation for 2-(2-nitrooxyethylamino)ethyl 2-amino-3-sulfanylpropanoate?
The canonical SMILES for 2-(2-nitrooxyethylamino)ethyl 2-amino-3-sulfanylpropanoate is NC(CS)C(=O)OCCNCCO[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrooxyethylamino)ethyl 2-amino-3-sulfanylpropanoate?
The InChIKey is PWKZHMYXDNZBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O5S/c8-6(5-16)7(11)14-3-1-9-2-4-15-10(12)13/h6,9,16H,1-5,8H2.
What are the key properties of 2-(2-nitrooxyethylamino)ethyl 2-amino-3-sulfanylpropanoate?
2-(2-nitrooxyethylamino)ethyl 2-amino-3-sulfanylpropanoate has a molecular weight of 253.28 g/mol, XLogP of -1.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrooxyethylamino)ethyl 2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 59287675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).