4-O-amino 1-O-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl] (2S)-2-aminobutanedioate

C9H15N3O6 — CID 175925544

IUPAC4-O-amino 1-O-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl] (2S)-2-aminobutanedioate
SMILESNOC(=O)C[C@H](N)C(=O)OC(=O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C9H15N3O6/c10-5(2-7(14)18-11)8(15)17-9(16)6-1-4(13)3-12-6/h4-6,12-13H,1-3,10-11H2/t4-,5+,6+/m1/s1
InChIKeyFQNJHRXLOVRGLP-SRQIZXRXSA-N
MW261.23 g/mol
LogP-3.09
Rot. Bonds4

About 4-O-amino 1-O-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl] (2S)-2-aminobutanedioate

4-O-amino 1-O-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl] (2S)-2-aminobutanedioate (PubChem CID 175925544) has the molecular formula C9H15N3O6 and a molecular weight of 261.23 g/mol. Its IUPAC name is 4-O-amino 1-O-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl] (2S)-2-aminobutanedioate.

Molecular Properties

Compound Name4-O-amino 1-O-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl] (2S)-2-aminobutanedioate
PubChem CID175925544
Molecular FormulaC9H15N3O6
Molecular Weight261.23 g/mol
Exact Mass261.10
IUPAC Name4-O-amino 1-O-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl] (2S)-2-aminobutanedioate
SMILESNOC(=O)C[C@H](N)C(=O)OC(=O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C9H15N3O6/c10-5(2-7(14)18-11)8(15)17-9(16)6-1-4(13)3-12-6/h4-6,12-13H,1-3,10-11H2/t4-,5+,6+/m1/s1
InChIKeyFQNJHRXLOVRGLP-SRQIZXRXSA-N
XLogP-3.09
TPSA153.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 5-3.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-amino 1-O-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl] (2S)-2-aminobutanedioate?
The IUPAC name of 4-O-amino 1-O-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl] (2S)-2-aminobutanedioate (CID 175925544) is 4-O-amino 1-O-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl] (2S)-2-aminobutanedioate.
What is the SMILES notation for 4-O-amino 1-O-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl] (2S)-2-aminobutanedioate?
The canonical SMILES for 4-O-amino 1-O-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl] (2S)-2-aminobutanedioate is NOC(=O)C[C@H](N)C(=O)OC(=O)[C@@H]1C[C@@H](O)CN1.
What is the InChIKey of 4-O-amino 1-O-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl] (2S)-2-aminobutanedioate?
The InChIKey is FQNJHRXLOVRGLP-SRQIZXRXSA-N. The full InChI is InChI=1S/C9H15N3O6/c10-5(2-7(14)18-11)8(15)17-9(16)6-1-4(13)3-12-6/h4-6,12-13H,1-3,10-11H2/t4-,5+,6+/m1/s1.
What are the key properties of 4-O-amino 1-O-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl] (2S)-2-aminobutanedioate?
4-O-amino 1-O-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl] (2S)-2-aminobutanedioate has a molecular weight of 261.23 g/mol, XLogP of -3.09, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-amino 1-O-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl] (2S)-2-aminobutanedioate is sourced from PubChem (CID 175925544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).