2-[2-(carbamoylamino)oxy-3-carboxy-2-(carboxymethyl)propanoyl]oxyethyl-trimethylazanium

C12H22N3O8+ — CID 90374832

IUPAC2-[2-(carbamoylamino)oxy-3-carboxy-2-(carboxymethyl)propanoyl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)C(CC(=O)O)(CC(=O)O)ONC(N)=O
InChIInChI=1S/C12H21N3O8/c1-15(2,3)4-5-22-10(20)12(6-8(16)17,7-9(18)19)23-14-11(13)21/h4-7H2,1-3H3,(H4-,13,14,16,17,18,19,21)/p+1
InChIKeyFNIOMBVDRCMAKV-UHFFFAOYSA-O
MW336.32 g/mol
LogP-1.48
Rot. Bonds10

About 2-[2-(carbamoylamino)oxy-3-carboxy-2-(carboxymethyl)propanoyl]oxyethyl-trimethylazanium

2-[2-(carbamoylamino)oxy-3-carboxy-2-(carboxymethyl)propanoyl]oxyethyl-trimethylazanium (PubChem CID 90374832) has the molecular formula C12H22N3O8+ and a molecular weight of 336.32 g/mol. Its IUPAC name is 2-[2-(carbamoylamino)oxy-3-carboxy-2-(carboxymethyl)propanoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-(carbamoylamino)oxy-3-carboxy-2-(carboxymethyl)propanoyl]oxyethyl-trimethylazanium
PubChem CID90374832
Molecular FormulaC12H22N3O8+
Molecular Weight336.32 g/mol
Exact Mass336.14
IUPAC Name2-[2-(carbamoylamino)oxy-3-carboxy-2-(carboxymethyl)propanoyl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)C(CC(=O)O)(CC(=O)O)ONC(N)=O
InChIInChI=1S/C12H21N3O8/c1-15(2,3)4-5-22-10(20)12(6-8(16)17,7-9(18)19)23-14-11(13)21/h4-7H2,1-3H3,(H4-,13,14,16,17,18,19,21)/p+1
InChIKeyFNIOMBVDRCMAKV-UHFFFAOYSA-O
XLogP-1.48
TPSA165.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(carbamoylamino)oxy-3-carboxy-2-(carboxymethyl)propanoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2-(carbamoylamino)oxy-3-carboxy-2-(carboxymethyl)propanoyl]oxyethyl-trimethylazanium (CID 90374832) is 2-[2-(carbamoylamino)oxy-3-carboxy-2-(carboxymethyl)propanoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2-(carbamoylamino)oxy-3-carboxy-2-(carboxymethyl)propanoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2-(carbamoylamino)oxy-3-carboxy-2-(carboxymethyl)propanoyl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOC(=O)C(CC(=O)O)(CC(=O)O)ONC(N)=O.
What is the InChIKey of 2-[2-(carbamoylamino)oxy-3-carboxy-2-(carboxymethyl)propanoyl]oxyethyl-trimethylazanium?
The InChIKey is FNIOMBVDRCMAKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21N3O8/c1-15(2,3)4-5-22-10(20)12(6-8(16)17,7-9(18)19)23-14-11(13)21/h4-7H2,1-3H3,(H4-,13,14,16,17,18,19,21)/p+1.
What are the key properties of 2-[2-(carbamoylamino)oxy-3-carboxy-2-(carboxymethyl)propanoyl]oxyethyl-trimethylazanium?
2-[2-(carbamoylamino)oxy-3-carboxy-2-(carboxymethyl)propanoyl]oxyethyl-trimethylazanium has a molecular weight of 336.32 g/mol, XLogP of -1.48, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carbamoylamino)oxy-3-carboxy-2-(carboxymethyl)propanoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 90374832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).