(1-formyloxy-2-methylpropyl) (2S)-2-amino-3,3-dimethylbutanoate

C11H21NO4 — CID 121405668

IUPAC(1-formyloxy-2-methylpropyl) (2S)-2-amino-3,3-dimethylbutanoate
SMILESCC(C)C(OC=O)OC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C11H21NO4/c1-7(2)10(15-6-13)16-9(14)8(12)11(3,4)5/h6-8,10H,12H2,1-5H3/t8-,10?/m1/s1
InChIKeyVQSKWECJRPSYFU-HNHGDDPOSA-N
MW231.29 g/mol
LogP1.06
Rot. Bonds5

About (1-formyloxy-2-methylpropyl) (2S)-2-amino-3,3-dimethylbutanoate

(1-formyloxy-2-methylpropyl) (2S)-2-amino-3,3-dimethylbutanoate (PubChem CID 121405668) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is (1-formyloxy-2-methylpropyl) (2S)-2-amino-3,3-dimethylbutanoate.

Molecular Properties

Compound Name(1-formyloxy-2-methylpropyl) (2S)-2-amino-3,3-dimethylbutanoate
PubChem CID121405668
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name(1-formyloxy-2-methylpropyl) (2S)-2-amino-3,3-dimethylbutanoate
SMILESCC(C)C(OC=O)OC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C11H21NO4/c1-7(2)10(15-6-13)16-9(14)8(12)11(3,4)5/h6-8,10H,12H2,1-5H3/t8-,10?/m1/s1
InChIKeyVQSKWECJRPSYFU-HNHGDDPOSA-N
XLogP1.06
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.06
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

[(1S)-1-formyloxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate
CID 121405560
(1-formyloxy-2-methylpropyl) 2-amino-3-methylbutanoate
CID 121405709
1-methoxypropan-2-yl (2R)-2-amino-3,3-dimethylbutanoate
CID 103927421
tert-butyl (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride
CID 56776989
propan-2-yl 2-formyloxy-3-methylbutanoate
CID 173014492
octan-2-yl 2-amino-3,3-dimethylbutanoate
CID 61302112
trimethylsilyl 2-amino-3,3-dimethylbutanoate
CID 90102815
(2R,4S)-4-amino-N-formyl-5,5-dimethyl-3-oxo-2-propan-2-ylhexanamide
CID 89378021
1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl formate
CID 19964872
but-3-enyl 2-amino-3,3-dimethylbutanoate
CID 76657917
2-(2-methylpropoxy)ethyl (2R)-2-amino-3,3-dimethylbutanoate
CID 106448215
1-hydroxyethyl 2-amino-3-methyl-3-sulfanylbutanoate
CID 122661691

Frequently Asked Questions

What is the IUPAC name of (1-formyloxy-2-methylpropyl) (2S)-2-amino-3,3-dimethylbutanoate?
The IUPAC name of (1-formyloxy-2-methylpropyl) (2S)-2-amino-3,3-dimethylbutanoate (CID 121405668) is (1-formyloxy-2-methylpropyl) (2S)-2-amino-3,3-dimethylbutanoate.
What is the SMILES notation for (1-formyloxy-2-methylpropyl) (2S)-2-amino-3,3-dimethylbutanoate?
The canonical SMILES for (1-formyloxy-2-methylpropyl) (2S)-2-amino-3,3-dimethylbutanoate is CC(C)C(OC=O)OC(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of (1-formyloxy-2-methylpropyl) (2S)-2-amino-3,3-dimethylbutanoate?
The InChIKey is VQSKWECJRPSYFU-HNHGDDPOSA-N. The full InChI is InChI=1S/C11H21NO4/c1-7(2)10(15-6-13)16-9(14)8(12)11(3,4)5/h6-8,10H,12H2,1-5H3/t8-,10?/m1/s1.
What are the key properties of (1-formyloxy-2-methylpropyl) (2S)-2-amino-3,3-dimethylbutanoate?
(1-formyloxy-2-methylpropyl) (2S)-2-amino-3,3-dimethylbutanoate has a molecular weight of 231.29 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-formyloxy-2-methylpropyl) (2S)-2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 121405668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).