2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

C10H17NO4 — CID 5166119

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H17NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h5,7H,1,6H2,2-4H3,(H,11,14)(H,12,13)
InChIKeyBUPDPLXLAKNJMI-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.54
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (PubChem CID 5166119) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
PubChem CID5166119
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H17NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h5,7H,1,6H2,2-4H3,(H,11,14)(H,12,13)
InChIKeyBUPDPLXLAKNJMI-UHFFFAOYSA-N
XLogP1.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(((Tert-butoxy)carbonyl)amino)butanoic acid
CID 333522
(2S)-2-(((tert-butoxy)carbonyl)amino)pent-4-enoic acid
CID 2734487
(S)-2-((tert)-Butoxycarbonyl)amino)butanoic acid
CID 2755934
(2S)-2-(((tert-butoxy)carbonyl)amino)hex-5-enoic acid
CID 20765220
(2R)-2-(((tert-butoxy)carbonyl)amino)pent-4-enoic acid
CID 638723
(2S)-2-(((tert-butoxy)carbonyl)amino)-4-methylpent-4-enoic acid
CID 2755921
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755936
Boc-(S)-3-amino-5-hexenoic acid
CID 2761691
(R)-3-(Boc-amino)-5-hexenoic acid
CID 7009851
(R)-2-((tert-Butoxycarbonyl)amino)but-3-enoic acid
CID 10330445
2-(((Tert-butoxy)carbonyl)amino)but-3-enoic acid
CID 10352786
(2R)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]-5-hexenoic acid
CID 11075189

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (CID 5166119) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is C=CCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The InChIKey is BUPDPLXLAKNJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h5,7H,1,6H2,2-4H3,(H,11,14)(H,12,13).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is sourced from PubChem (CID 5166119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).