(2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-methoxy-5-oxopentanoic acid

C11H19NO6 — CID 174690842

IUPAC(2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](C(=O)O)N(C=O)OC(C)(C)C
InChIInChI=1S/C11H19NO6/c1-11(2,3)18-12(7-13)8(10(15)16)5-6-9(14)17-4/h7-8H,5-6H2,1-4H3,(H,15,16)/t8-/m0/s1
InChIKeyCZEZAMRNJOXGFF-QMMMGPOBSA-N
MW261.27 g/mol
LogP0.58
Rot. Bonds7

About (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 174690842) has the molecular formula C11H19NO6 and a molecular weight of 261.27 g/mol. Its IUPAC name is (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-methoxy-5-oxopentanoic acid
PubChem CID174690842
Molecular FormulaC11H19NO6
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name(2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](C(=O)O)N(C=O)OC(C)(C)C
InChIInChI=1S/C11H19NO6/c1-11(2,3)18-12(7-13)8(10(15)16)5-6-9(14)17-4/h7-8H,5-6H2,1-4H3,(H,15,16)/t8-/m0/s1
InChIKeyCZEZAMRNJOXGFF-QMMMGPOBSA-N
XLogP0.58
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-methoxy-5-oxopentanoic acid (CID 174690842) is (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@@H](C(=O)O)N(C=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is CZEZAMRNJOXGFF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO6/c1-11(2,3)18-12(7-13)8(10(15)16)5-6-9(14)17-4/h7-8H,5-6H2,1-4H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 261.27 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 174690842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).