(2S,4R)-2-amino-4-[3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]pentanedioic acid

C12H22N2O6 — CID 71574833

IUPAC(2S,4R)-2-amino-4-[3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]pentanedioic acid
SMILESCC(C)(C)ONC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C12H22N2O6/c1-12(2,3)20-14-9(15)5-4-7(10(16)17)6-8(13)11(18)19/h7-8H,4-6,13H2,1-3H3,(H,14,15)(H,16,17)(H,18,19)/t7-,8+/m1/s1
InChIKeyZVLQXZKBRAEEDB-SFYZADRCSA-N
MW290.32 g/mol
LogP0.12
Rot. Bonds8

About (2S,4R)-2-amino-4-[3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]pentanedioic acid

(2S,4R)-2-amino-4-[3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]pentanedioic acid (PubChem CID 71574833) has the molecular formula C12H22N2O6 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-[3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]pentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-[3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]pentanedioic acid
PubChem CID71574833
Molecular FormulaC12H22N2O6
Molecular Weight290.32 g/mol
Exact Mass290.15
IUPAC Name(2S,4R)-2-amino-4-[3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]pentanedioic acid
SMILESCC(C)(C)ONC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C12H22N2O6/c1-12(2,3)20-14-9(15)5-4-7(10(16)17)6-8(13)11(18)19/h7-8H,4-6,13H2,1-3H3,(H,14,15)(H,16,17)(H,18,19)/t7-,8+/m1/s1
InChIKeyZVLQXZKBRAEEDB-SFYZADRCSA-N
XLogP0.12
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-4-[3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]pentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-[3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]pentanedioic acid (CID 71574833) is (2S,4R)-2-amino-4-[3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]pentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-[3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]pentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-[3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]pentanedioic acid is CC(C)(C)ONC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-4-[3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]pentanedioic acid?
The InChIKey is ZVLQXZKBRAEEDB-SFYZADRCSA-N. The full InChI is InChI=1S/C12H22N2O6/c1-12(2,3)20-14-9(15)5-4-7(10(16)17)6-8(13)11(18)19/h7-8H,4-6,13H2,1-3H3,(H,14,15)(H,16,17)(H,18,19)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-2-amino-4-[3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]pentanedioic acid?
(2S,4R)-2-amino-4-[3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]pentanedioic acid has a molecular weight of 290.32 g/mol, XLogP of 0.12, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-amino-4-[3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]pentanedioic acid is sourced from PubChem (CID 71574833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).