(2-methylpropan-2-yl)oxycarbonyl 2-aminopent-4-ynoate

C10H15NO4 — CID 56982899

IUPAC(2-methylpropan-2-yl)oxycarbonyl 2-aminopent-4-ynoate
SMILESC#CCC(N)C(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO4/c1-5-6-7(11)8(12)14-9(13)15-10(2,3)4/h1,7H,6,11H2,2-4H3
InChIKeyONJABZCMJLAKAS-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.82
Rot. Bonds2

About (2-methylpropan-2-yl)oxycarbonyl 2-aminopent-4-ynoate

(2-methylpropan-2-yl)oxycarbonyl 2-aminopent-4-ynoate (PubChem CID 56982899) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl 2-aminopent-4-ynoate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl 2-aminopent-4-ynoate
PubChem CID56982899
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl 2-aminopent-4-ynoate
SMILESC#CCC(N)C(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO4/c1-5-6-7(11)8(12)14-9(13)15-10(2,3)4/h1,7H,6,11H2,2-4H3
InChIKeyONJABZCMJLAKAS-UHFFFAOYSA-N
XLogP0.82
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-aminopent-4-ynoate
CID 44754800
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 87709759
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-aminopropanoate
CID 54386102
(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
(2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 91150846
(2-methylpropan-2-yl)oxycarbonyl 2-amino-2-methylbut-3-ynoate
CID 174425463
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate
CID 161111574
2-aminopent-4-ynoic acid;hydrochloride
CID 53229946
tert-butyl (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride
CID 56776989
(2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate
CID 126720891

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 2-aminopent-4-ynoate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl 2-aminopent-4-ynoate (CID 56982899) is (2-methylpropan-2-yl)oxycarbonyl 2-aminopent-4-ynoate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl 2-aminopent-4-ynoate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl 2-aminopent-4-ynoate is C#CCC(N)C(=O)OC(=O)OC(C)(C)C.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl 2-aminopent-4-ynoate?
The InChIKey is ONJABZCMJLAKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-5-6-7(11)8(12)14-9(13)15-10(2,3)4/h1,7H,6,11H2,2-4H3.
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl 2-aminopent-4-ynoate?
(2-methylpropan-2-yl)oxycarbonyl 2-aminopent-4-ynoate has a molecular weight of 213.23 g/mol, XLogP of 0.82, 2 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 2-aminopent-4-ynoate is sourced from PubChem (CID 56982899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).