(2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate

C12H23NO5 — CID 87709759

IUPAC(2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OC[C@H](N)C(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO5/c1-11(2,3)16-7-8(13)9(14)17-10(15)18-12(4,5)6/h8H,7,13H2,1-6H3/t8-/m0/s1
InChIKeyVKYWXLGXRHBCPR-QMMMGPOBSA-N
MW261.32 g/mol
LogP1.61
Rot. Bonds3

About (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate

(2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 87709759) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID87709759
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OC[C@H](N)C(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO5/c1-11(2,3)16-7-8(13)9(14)17-10(15)18-12(4,5)6/h8H,7,13H2,1-6H3/t8-/m0/s1
InChIKeyVKYWXLGXRHBCPR-QMMMGPOBSA-N
XLogP1.61
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-methylpropan-2-yl)oxycarbonyl 2-aminopent-4-ynoate
CID 56982899
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate
CID 54386102
(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid;chloromethane
CID 160898573
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-hydroxy-3-methylbutanoate
CID 88521805
(2-methylpropan-2-yl)oxycarbonyl 3-amino-2-methylpropanoate
CID 174535186
1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate
CID 122423644
tert-butyl (2-methylpropan-2-yl)oxymethyl carbonate
CID 138563877
tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 12923316
(2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 91150846
3-aminopentyl tert-butyl carbonate
CID 174407601
2-amino-3-[(2-methylpropan-2-yl)oxy]-N-(2,2,3,3-tetramethylbutyl)propanamide
CID 142423575
(2S)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 14059342

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 87709759) is (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate is CC(C)(C)OC[C@H](N)C(=O)OC(=O)OC(C)(C)C.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is VKYWXLGXRHBCPR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H23NO5/c1-11(2,3)16-7-8(13)9(14)17-10(15)18-12(4,5)6/h8H,7,13H2,1-6H3/t8-/m0/s1.
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate?
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 261.32 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 87709759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).