(2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate

C8H15NO4 — CID 54386102

IUPAC(2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C8H15NO4/c1-5(9)6(10)12-7(11)13-8(2,3)4/h5H,9H2,1-4H3/t5-/m0/s1
InChIKeyVDJAWBLBNREJGP-YFKPBYRVSA-N
MW189.21 g/mol
LogP0.81
Rot. Bonds1

About (2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate

(2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate (PubChem CID 54386102) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate
PubChem CID54386102
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C8H15NO4/c1-5(9)6(10)12-7(11)13-8(2,3)4/h5H,9H2,1-4H3/t5-/m0/s1
InChIKeyVDJAWBLBNREJGP-YFKPBYRVSA-N
XLogP0.81
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 91150846
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-hydroxy-3-methylbutanoate
CID 88521805
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
(2-methylpropan-2-yl)oxycarbonyl 3-amino-2-methylpropanoate
CID 174535186
[(2R)-2-aminopropanoyl] (2R)-2-aminopropanoate
CID 54111393
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 87709759
(2-methylpropan-2-yl)oxycarbonyl 2-aminopent-4-ynoate
CID 56982899
ethoxycarbonyl (2S)-2-aminopropanoate
CID 57068155
1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate
CID 122423644
tert-butyl 2-fluoropropanoate
CID 91554233
(2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate
CID 126720891
acetyl (2R)-2-aminopropanoate
CID 11829476

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate (CID 54386102) is (2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate is C[C@H](N)C(=O)OC(=O)OC(C)(C)C.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate?
The InChIKey is VDJAWBLBNREJGP-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H15NO4/c1-5(9)6(10)12-7(11)13-8(2,3)4/h5H,9H2,1-4H3/t5-/m0/s1.
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate?
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate has a molecular weight of 189.21 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate is sourced from PubChem (CID 54386102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).