(2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

C13H25NO7 — CID 91150846

IUPAC(2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.C[C@H](N)C(=O)O
InChIInChI=1S/C10H18O5.C3H7NO2/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2(4)3(5)6/h1-6H3;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyNJUXFKAOCPRUSM-WNQIDUERSA-N
MW307.34 g/mol
LogP2.29
Rot. Bonds1

About (2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

(2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (PubChem CID 91150846) has the molecular formula C13H25NO7 and a molecular weight of 307.34 g/mol. Its IUPAC name is (2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.

Molecular Properties

Compound Name(2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
PubChem CID91150846
Molecular FormulaC13H25NO7
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Name(2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.C[C@H](N)C(=O)O
InChIInChI=1S/C10H18O5.C3H7NO2/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2(4)3(5)6/h1-6H3;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyNJUXFKAOCPRUSM-WNQIDUERSA-N
XLogP2.29
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate
CID 54386102
trisodium;(2S)-2-aminopropanoic acid;hydride
CID 174824458
potassium;2-aminopropanoic acid;hydride
CID 173162937
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-hydroxy-3-methylbutanoate
CID 88521805
(2S)-2-aminopropanoic acid
CID 18446182
(2S)-2-aminopropanoic acid
CID 5950
(2R)-2-aminopropanoic acid
CID 18611140
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
4-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 87342926
(2-methylpropan-2-yl)oxycarbonyl 3-amino-2-methylpropanoate
CID 174535186
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 158817898
calcium;2-aminopropanoic acid;azane;hydride
CID 173017649

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The IUPAC name of (2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (CID 91150846) is (2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.
What is the SMILES notation for (2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The canonical SMILES for (2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The InChIKey is NJUXFKAOCPRUSM-WNQIDUERSA-N. The full InChI is InChI=1S/C10H18O5.C3H7NO2/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2(4)3(5)6/h1-6H3;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1.
What are the key properties of (2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
(2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate has a molecular weight of 307.34 g/mol, XLogP of 2.29, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is sourced from PubChem (CID 91150846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).