[(1S)-1-formyloxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate

C10H19NO4 — CID 121405560

IUPAC[(1S)-1-formyloxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@@H](OC=O)OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C10H19NO4/c1-6(2)8(11)9(13)15-10(7(3)4)14-5-12/h5-8,10H,11H2,1-4H3/t8-,10-/m0/s1
InChIKeyKXBWFZFXHOEGDO-WPRPVWTQSA-N
MW217.26 g/mol
LogP0.67
Rot. Bonds6

About [(1S)-1-formyloxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate

[(1S)-1-formyloxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 121405560) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is [(1S)-1-formyloxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(1S)-1-formyloxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate
PubChem CID121405560
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name[(1S)-1-formyloxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@@H](OC=O)OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C10H19NO4/c1-6(2)8(11)9(13)15-10(7(3)4)14-5-12/h5-8,10H,11H2,1-4H3/t8-,10-/m0/s1
InChIKeyKXBWFZFXHOEGDO-WPRPVWTQSA-N
XLogP0.67
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1-formyloxy-2-methylpropyl) 2-amino-3-methylbutanoate
CID 121405709
(1-formyloxy-2-methylpropyl) (2S)-2-amino-3,3-dimethylbutanoate
CID 121405668
1-hydroxyethyl 2-amino-3-methylbutanoate
CID 87071351
sodium;formyl (2S)-2-amino-3-methylbutanoate;hydride
CID 174873015
1-iodoethyl 2-amino-3-methylbutanoate
CID 122533786
2-[(2S)-2-amino-3-methylbutanoyl]oxypropanoic acid
CID 54208799
1-oxohexan-2-yl (2S)-2-amino-3-methylbutanoate
CID 54205503
amino (2R)-2-amino-3-methylbutanoate
CID 135308017
propan-2-yl 2-formyloxy-3-methylbutanoate
CID 173014492
methyl 2-amino-3-methylbutanoate chloride
CID 3083912
iodo 2-amino-3-methylbutanoate
CID 76549706
pentan-2-yl (2R)-2-amino-3-methylbutanoate
CID 102982424

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-formyloxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(1S)-1-formyloxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate (CID 121405560) is [(1S)-1-formyloxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(1S)-1-formyloxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(1S)-1-formyloxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate is CC(C)[C@@H](OC=O)OC(=O)[C@@H](N)C(C)C.
What is the InChIKey of [(1S)-1-formyloxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is KXBWFZFXHOEGDO-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H19NO4/c1-6(2)8(11)9(13)15-10(7(3)4)14-5-12/h5-8,10H,11H2,1-4H3/t8-,10-/m0/s1.
What are the key properties of [(1S)-1-formyloxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate?
[(1S)-1-formyloxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 217.26 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-formyloxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 121405560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).