2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfonylpropanoic acid

C10H14N4O10S — CID 142329703

IUPAC2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfonylpropanoic acid
SMILESCC(=O)NC(CS(=O)(=O)CC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)C(=O)O
InChIInChI=1S/C10H14N4O10S/c1-6(15)11-7(9(17)18)2-25(23,24)3-8(16)12-4-10(5-12,13(19)20)14(21)22/h7H,2-5H2,1H3,(H,11,15)(H,17,18)
InChIKeyAUWAHNATYQQDTG-UHFFFAOYSA-N
MW382.31 g/mol
LogP-2.92
Rot. Bonds8

About 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfonylpropanoic acid

2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfonylpropanoic acid (PubChem CID 142329703) has the molecular formula C10H14N4O10S and a molecular weight of 382.31 g/mol. Its IUPAC name is 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfonylpropanoic acid
PubChem CID142329703
Molecular FormulaC10H14N4O10S
Molecular Weight382.31 g/mol
Exact Mass382.04
IUPAC Name2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfonylpropanoic acid
SMILESCC(=O)NC(CS(=O)(=O)CC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)C(=O)O
InChIInChI=1S/C10H14N4O10S/c1-6(15)11-7(9(17)18)2-25(23,24)3-8(16)12-4-10(5-12,13(19)20)14(21)22/h7H,2-5H2,1H3,(H,11,15)(H,17,18)
InChIKeyAUWAHNATYQQDTG-UHFFFAOYSA-N
XLogP-2.92
TPSA207.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 5-2.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

methyl 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylpropanoate
CID 78107131
2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768273
(2R)-2-acetamido-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid
CID 107775123
2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid
CID 107768180
2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768155
(2R)-2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107774946
2-acetamido-3-(cyclobutylmethylsulfonyl)propanoic acid
CID 107768084
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
CID 107774935
sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
CID 173222735
(2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid
CID 107774950
2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid
CID 107768193
2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid
CID 64583509

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfonylpropanoic acid?
The IUPAC name of 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfonylpropanoic acid (CID 142329703) is 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfonylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfonylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfonylpropanoic acid is CC(=O)NC(CS(=O)(=O)CC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfonylpropanoic acid?
The InChIKey is AUWAHNATYQQDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O10S/c1-6(15)11-7(9(17)18)2-25(23,24)3-8(16)12-4-10(5-12,13(19)20)14(21)22/h7H,2-5H2,1H3,(H,11,15)(H,17,18).
What are the key properties of 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfonylpropanoic acid?
2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfonylpropanoic acid has a molecular weight of 382.31 g/mol, XLogP of -2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfonylpropanoic acid is sourced from PubChem (CID 142329703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).